Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 269-924-1 | CAS number: 68391-05-9 This substance is identified by SDA Substance Name: C12-C18 dialkyl dimethyl ammonium chloride and SDA Reporting Number: 16-047-00.
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1983
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Results published in a peer-reviewed scientific publication and in the EU Risk Assessment DODMAC (EU, 2002).
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)
- GLP compliance:
- no
- Radiolabelling:
- yes
- Vehicle:
- no
- Details on preparation of test solutions, spiked fish food or sediment:
- No solvents were used.
- Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- Bluegill, Lepomis macrochirus, were obtained from commercial fish hatcheries and averaged 1.3 g in weight (from 1.2 to 1.7 g) and 38 mm in length (from 23 to 60 mm). Fish were acclimated for 14 to 30 d prior to use in water having physical and chemical characteristics similar to those of the water used in the tests. Fish were fed trout chow daily during acclimation and during tesing, but were not fed 24 to 48 hours prior to testing.
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 49 d
- Total depuration duration:
- > 21 - < 35 d
- Hardness:
- 14-38 mg/L CaCO3 (Town river)
315-348 mg/L CaCO3 (Well water) - pH:
- 6.4-7.7 (Town river)
7.1-7.9 (Well water) - Dissolved oxygen:
- no data
- TOC:
- TOC: no data
Suspended matter: Town river 2-84 mg/L, Well water 0 mg/L - Details on test conditions:
- Bluegill were exposed to nominal 20 µg/L concentrations of 14C-labeled test substance in aerated, carbon-filtered well water and to 23 µg/L in Town River water under continuous flow conditions. No solvent was used in the two tests. The 14C-DTDMAC equilibrated in the test waters for 13 d prior to introducing the fish into the 30-liter glass test chambers. The 115 fish in the two exposure aquaria and the 50 fish in the two control tanks were fed trout chow daily during testing.
Each study consisted of a 49-d exposure phase followed by a depuration phase that ranged from 21 to 35 d. During both phases, edible (fillets) and inedible (viscera) tissues of five fish were analyzed in duplicate for total radioactivity at least once a week. At the end of 49 d, the remaining fish were transferred to dilution water containing no cationic surfactant to initiate the depuration phase. Bioconcentration factors (BCF) were calculated as the ratio of the mean concentration of DTDMAC (based on total 14C activity) in fish tissue to the mean concentration of DTDMAC measured in the respective test water. - Nominal and measured concentrations:
- Nominal concentration tested = 20 µg/L (well water) and 23 µg/L (river water)
- Reference substance (positive control):
- not specified
- Key result
- Type:
- BCF
- Value:
- 32 L/kg
- Basis:
- whole body w.w.
- Time of plateau:
- 14 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:20 µg/L - Well water
- Key result
- Type:
- BCF
- Value:
- 13 L/kg
- Basis:
- whole body w.w.
- Time of plateau:
- 49 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:23 µg/L - River water
- Key result
- Type:
- BCF
- Value:
- 256 L/kg
- Basis:
- non-edible fraction
- Time of plateau:
- 14 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:20 µg/L - Well water
- Key result
- Type:
- BCF
- Value:
- 94 L/kg
- Basis:
- non-edible fraction
- Time of plateau:
- 49 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:23 µg/L - River water
- Key result
- Elimination:
- yes
- Parameter:
- other: 93% of the test substance was depurated after 14d
- Depuration time (DT):
- 14 d
- Details on results:
- Bioconcentration of the test substance by bluegill varied with the tissue analyzed and with the dilution water used in the test. Bluegill exposed to a mean-measured concentration of 20 (±1 SD = 10) µg/L test substance in well water and to an average 23 (k 12) µg/L test substance in Town River water did not concentrate the surfactant in edible tissue (fillets) to any significant degree. On the other hand, residues were measured in inedible tissue (viscera) of fish in both test waters.
Mean BCF in inedible tissues of fish in well water and river water were 256 and 94, respectively. These BCF values were based on the ratio of the mean 14C residues in fish to the mean-measured concentrations in the waters over days 14 to 49 of the exposure period (time of steady-state). During this time period, the residues averaged 4,100 (well water) and 1,700 (river water) µg/kg, and the mean DTDMAC levels in the well and river waters were 16 and 18 µg/L, respectively. Bluegill, after being transferred to well water containing no test substance, eliminated 93% of the residues in inedible tissues after 14 d.
Whole body BCF were estimated to be 32 (well water) and 13 (river water). Based on estimated residues in whole body and in inedible tissues, bluegill concentrated test substance in well water about three times more than in river water. - Validity criteria fulfilled:
- not specified
- Conclusions:
- Under the conditions of the study, the bluegill whole body BCFvalues were determined to be 13 L/kg ww in river water and 32 L/kg ww in well water.
- Executive summary:
A study was conducted to determine the aquatic bioaccumulation of the 14C-radiolabelled test substance, C16-18 DAQ in Lepomis macrochirus (bluegill fish) under continuous flow-through conditions, according to OECD 305. The bluegill were exposed to nominal 20 µg/L concentrations of 14C-labeled test substance in aerated, carbon-filtered well water and to 23 µg/L in town river water under continuous flow conditions for 49 days, followed by a 21-d depuration period.. No solvent was used in the two tests. The 14C-test substance equilibrated in the test waters for 13 d prior to introducing the fish into the 30 L glass test chambers. The 115 fish in the two exposure aquaria and the 50 fish in the two control tanks were fed trout chow daily during testing. The river water was sampled at Town River, Massachusetts, and contained 2-84 mg/L suspended solids, 0.04-0.59 mg/L MBAS (methylene blue active substances) and 10-15 mg/L DBAS (disulfine blue active substances). The pH ranged from 6.4-7.7 and total hardness was 14-38 mg/L (CaCO3). Radiometric analyses in the selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the non-edible (viscera) and whole-body fish tissue during the 49 days of exposure to be 94 and 13 L/kg ww in river water and 256 and 32 L/kg ww in well water respectively. In both waters, the test substance did not concentrate to a significant degree in edible tissue (BCF of the fillets < 5 L/kg). In a depuration phase in well water, 93% of the accumulated radioactivity was eliminated from the inedible tissues after 14 days. Overall, these results demonstrated that testing cationic surfactants under more realistic conditions (in river water) give lower bioavailability compared to studies using laboratory water (Lewis & Wee, 1983). Under the conditions of the study, the whole body bluegill BCF values were determined to be 13 L/kg ww in river water and 32 L/kg ww in well water, indicating a low bioaccumulation potential (Lewis, 1983).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well known and acknowledged tool. See below under ''attached background material section' for methodology details in QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions. The bioaccumulation factor (BCF) value for the test substance were estimated using the regression-based methodology of the BCFBAF v3.01 program (EPI Suite v4.11).
For estimation methodology of BCF, kindly refer the QPRF in attached background material section of the IUCLID. - Details on estimation of bioconcentration:
- Since the test substance is a UVCB with similar constituents BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions. The bioaccumulation factor (BCF) value for the test substance were estimated using the regression-based methodology of the BCFBAF v3.01 program (EPI Suite v4.11).
For estimation methodology of BCF, kindly refer the QPRF in attached background material section of the IUCLID. - Key result
- Value:
- ca. 70.8 other: L/kg w/w
- Basis:
- other: predicted based on regression-based method
- Calculation basis:
- other: log Kow for individual components
- Remarks on result:
- other: Log BCF 1.85
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the regression-based methodology of the BCFBAF v3.01 program (EPI Suite v4.11), the BCF value for the test substance was determined to be 70.8 L/kg wet weight (log BCF = 1.85).
- Executive summary:
The bioaccumulation factor (BCF) value for the test substance were estimated using the regression-based methodology of the BCFBAF v3.01 program (EPI Suite v4.11). Since the test substance is a ionic and UVCB with similar constituents varying mainly in carbon chain lengths, the BCF values were predicted for the individual components using regression method, followed by the determination of an overall weighted-average. SMILES codes were used as the input parameter. Based on the regression-based method for ionic substances and log Kow values for the individual constituents, the BCF values were predicted to be 70.8 L/kg ww (log BCF = 1.85) (US EPA, 2020)indicating a low bioaccumulation potential. On comparing with domain descriptors, not all constituents were found to meet the log Kow domain criteria as defined in the BCFBAF user guide of EPISuite. Further, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Study period:
- 1983
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Results published in a peer-reviewed scientific publication and in the EU Risk Assessment DODMAC (EU, 2002).
- Justification for type of information:
- Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)
- GLP compliance:
- no
- Radiolabelling:
- yes
- Vehicle:
- no
- Details on preparation of test solutions, spiked fish food or sediment:
- No solvents were used.
- Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- Bluegill, Lepomis macrochirus, were obtained from commercial fish hatcheries and averaged 1.3 g in weight (from 1.2 to 1.7 g) and 38 mm in length (from 23 to 60 mm). Fish were acclimated for 14 to 30 d prior to use in water having physical and chemical characteristics similar to those of the water used in the tests. Fish were fed trout chow daily during acclimation and during tesing, but were not fed 24 to 48 hours prior to testing.
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 49 d
- Total depuration duration:
- > 21 - < 35 d
- Hardness:
- 14-38 mg/L CaCO3 (Town river)
315-348 mg/L CaCO3 (Well water) - pH:
- 6.4-7.7 (Town river)
7.1-7.9 (Well water) - Dissolved oxygen:
- no data
- TOC:
- TOC: no data
Suspended matter: Town river 2-84 mg/L, Well water 0 mg/L - Details on test conditions:
- Bluegill were exposed to nominal 20 µg/L concentrations of 14C-labeled test substance in aerated, carbon-filtered well water and to 23 µg/L in Town River water under continuous flow conditions. No solvent was used in the two tests. The 14C-DTDMAC equilibrated in the test waters for 13 d prior to introducing the fish into the 30-liter glass test chambers. The 115 fish in the two exposure aquaria and the 50 fish in the two control tanks were fed trout chow daily during testing.
Each study consisted of a 49-d exposure phase followed by a depuration phase that ranged from 21 to 35 d. During both phases, edible (fillets) and inedible (viscera) tissues of five fish were analyzed in duplicate for total radioactivity at least once a week. At the end of 49 d, the remaining fish were transferred to dilution water containing no cationic surfactant to initiate the depuration phase. Bioconcentration factors (BCF) were calculated as the ratio of the mean concentration of DTDMAC (based on total 14C activity) in fish tissue to the mean concentration of DTDMAC measured in the respective test water. - Nominal and measured concentrations:
- Nominal concentration tested = 20 µg/L (well water) and 23 µg/L (river water)
- Reference substance (positive control):
- not specified
- Key result
- Type:
- BCF
- Value:
- 32 L/kg
- Basis:
- whole body w.w.
- Time of plateau:
- 14 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:20 µg/L - Well water
- Key result
- Type:
- BCF
- Value:
- 13 L/kg
- Basis:
- whole body w.w.
- Time of plateau:
- 49 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:23 µg/L - River water
- Key result
- Type:
- BCF
- Value:
- 256 L/kg
- Basis:
- non-edible fraction
- Time of plateau:
- 14 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:20 µg/L - Well water
- Key result
- Type:
- BCF
- Value:
- 94 L/kg
- Basis:
- non-edible fraction
- Time of plateau:
- 49 d
- Calculation basis:
- steady state
- Remarks on result:
- other: Conc.in environment / dose:23 µg/L - River water
- Key result
- Elimination:
- yes
- Parameter:
- other: 93% of the test substance was depurated after 14d
- Depuration time (DT):
- 14 d
- Details on results:
- Bioconcentration of the test substance by bluegill varied with the tissue analyzed and with the dilution water used in the test. Bluegill exposed to a mean-measured concentration of 20 (±1 SD = 10) µg/L test substance in well water and to an average 23 (k 12) µg/L test substance in Town River water did not concentrate the surfactant in edible tissue (fillets) to any significant degree. On the other hand, residues were measured in inedible tissue (viscera) of fish in both test waters.
Mean BCF in inedible tissues of fish in well water and river water were 256 and 94, respectively. These BCF values were based on the ratio of the mean 14C residues in fish to the mean-measured concentrations in the waters over days 14 to 49 of the exposure period (time of steady-state). During this time period, the residues averaged 4,100 (well water) and 1,700 (river water) µg/kg, and the mean DTDMAC levels in the well and river waters were 16 and 18 µg/L, respectively. Bluegill, after being transferred to well water containing no test substance, eliminated 93% of the residues in inedible tissues after 14 d.
Whole body BCF were estimated to be 32 (well water) and 13 (river water). Based on estimated residues in whole body and in inedible tissues, bluegill concentrated test substance in well water about three times more than in river water. - Validity criteria fulfilled:
- not applicable
- Conclusions:
- Based on the results of the read across study, the bluegill whole body BCFvalues were determined to be 13 L/kg ww in river water and 32 L/kg ww in well water.
- Executive summary:
A study was conducted to determine the aquatic bioaccumulation of the 14C-radiolabelled read across substance, C16-18 DAQ in Lepomis macrochirus (bluegill fish) under continuous flow-through conditions, according to OECD 305. The bluegill were exposed to nominal 20 µg/L concentrations of 14C-labeled test substance in aerated, carbon-filtered well water and to 23 µg/L in town river water under continuous flow conditions for 49 days, followed by a 21-d depuration period.. No solvent was used in the two tests. The 14C-test substance equilibrated in the test waters for 13 d prior to introducing the fish into the 30 L glass test chambers. The 115 fish in the two exposure aquaria and the 50 fish in the two control tanks were fed trout chow daily during testing. The river water was sampled at Town River, Massachusetts, and contained 2-84 mg/L suspended solids, 0.04-0.59 mg/L MBAS (methylene blue active substances) and 10-15 mg/L DBAS (disulfine blue active substances). The pH ranged from 6.4-7.7 and total hardness was 14-38 mg/L (CaCO3). Radiometric analyses in the selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the non-edible (viscera) and whole-body fish tissue during the 49 days of exposure to be 94 and 13 L/kg ww in river water and 256 and 32 L/kg ww in well water respectively. In both waters, the test substance did not concentrate to a significant degree in edible tissue (BCF of the fillets < 5 L/kg). In a depuration phase in well water, 93% of the accumulated radioactivity was eliminated from the inedible tissues after 14 days. Overall, these results demonstrated that testing cationic surfactants under more realistic conditions (in river water) give lower bioavailability compared to studies using laboratory water (Lewis & Wee, 1983). Under the conditions of the study, the whole body bluegill BCF values were determined to be 13 L/kg ww in river water and 32 L/kg ww in well water, indicating a low bioaccumulation potential (Lewis, 1983). Based on the results of the read across study, similar low bioaccumulation potential can be expected for the test substance.
Referenceopen allclose all
Results
| Constituents/Carbon chain length | Adjusted conc for QSAR predictions | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | BCF (regression based) | BCF * Xi (regression based) | Domain evaluation |
| C8, C12 | 5.00 | 6.29E-02 | 70.8 | 4.45 | ID - MW, Log kow |
| C10, C12 | 5.00 | 5.80E-02 | 70.8 | 4.10 | ID - MW, Log kow |
| C12, C12 | 24.00 | 2.58E-01 | 70.8 | 18.26 | ID - MW, Log kow |
| C8, C14 | 4.00 | 4.64E-02 | 70.8 | 3.28 | ID - MW, Log kow |
| C10, C14 | 4.00 | 4.30E-02 | 70.8 | 3.04 | ID - MW, Log kow |
| C12, C14 | 15.00 | 1.50E-01 | 70.8 | 10.63 | ID - MW, Log kow |
| C14, C14 | 5.00 | 4.69E-02 | 70.8 | 3.32 | ID - MW, Log kow |
| C10, C16 | 3.00 | 3.00E-02 | 70.8 | 2.13 | ID - MW, Log kow |
| C12, C16 | 6.00 | 5.62E-02 | 70.8 | 3.98 | ID - MW, Log kow |
| C14, C16 | 5.00 | 4.41E-02 | 70.8 | 3.12 | ID - MW, Log kow |
| C10, C18 | 4.00 | 3.75E-02 | 70.8 | 2.65 | ID - MW, Log kow |
| C12, C18 | 6.00 | 5.29E-02 | 70.8 | 3.74 | ID - MW, OD - Log kow |
| C14, C18 | 5.00 | 4.16E-02 | 70.8 | 2.94 | ID - MW, OD - Log kow |
| C16, C18 | 3.00 | 2.36E-02 | 70.8 | 1.67 | ID - MW, OD - Log kow |
| C18, C18 | 3.00 | 2.24E-02 | 70.8 | 1.59 | ID - MW, OD - Log kow |
| C12, C18' | 3.00 | 2.66E-02 | 70.8 | 1.88 | ID - MW, OD - Log kow |
| 100.00 | BCF | 70.8 | |||
| Log BCF | 1.85 |
ID - in domain; OD - out domain; MW - molecular weight; Kow - partition coefficient
| BCF (Bioconcentration Factor): | ||
| SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C22 H49 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 327.64 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 14.2 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.87 (BAF = 7.38e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 6.66 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 6.66 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 18 | -CH2- [linear] | 0.0242 | 0.4354 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 6.66 (KowWin estimate) | 0.3073 | 2.0463 | ||
| MolWt| * | Molecular Weight Parameter | | -0.8402 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.1531 | ||
| RESULT | Bio Half-Life (days) | | 14.23 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.04873 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0274 /day (100 gram fish) | ||
| kM (Rate Constant): 0.01541 /day (1 kg fish) | ||
| kM (Rate Constant): 0.008665 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 3.415 (BCF = 2600 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.868 (BAF = 7.382e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 3.559 (BCF = 3619 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.066 (BAF = 1.165e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 3.601 (BCF = 3993 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 5.187 (BAF = 1.537e+005 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 4.223 (BCF = 1.67e+004 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.939 (BAF = 8.687e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C24 H53 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 355.70 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 27 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.51 (BAF = 3.21e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 7.64 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 7.64 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 7.64 (KowWin estimate) | 0.3073 | 2.3482 | ||
| MolWt| * | Molecular Weight Parameter | | -0.9121 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.4314 | ||
| RESULT | Bio Half-Life (days) | | 27 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.02567 /day (10 gram fish) | ||
| kM (Rate Constant): 0.01444 /day (100 gram fish) | ||
| kM (Rate Constant): 0.008118 /day (1 kg fish) | ||
| kM (Rate Constant): 0.004565 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.965 (BCF = 923.6 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.506 (BAF = 3.208e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 3.114 (BCF = 1301 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.521 (BAF = 3.318e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 3.160 (BCF = 1444 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 5.528 (BAF = 3.376e+005 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.733 (BCF = 5411 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.436e+007 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C26 H57 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 383.75 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 51.2 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.41 (BAF = 2.57e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 8.62 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 8.62 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 22 | -CH2- [linear] | 0.0242 | 0.5321 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 8.62 (KowWin estimate) | 0.3073 | 2.6500 | ||
| MolWt| * | Molecular Weight Parameter | | -0.9841 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.7097 | ||
| RESULT | Bio Half-Life (days) | | 51.25 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.01353 /day (10 gram fish) | ||
| kM (Rate Constant): 0.007606 /day (100 gram fish) | ||
| kM (Rate Constant): 0.004277 /day (1 kg fish) | ||
| kM (Rate Constant): 0.002405 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.316 (BCF = 206.9 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.409 (BAF = 2.566e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.461 (BCF = 289 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.271 (BAF = 1.866e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.505 (BCF = 320.1 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 5.178 (BAF = 1.507e+005 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.154 (BCF = 1427 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.821 (BAF = 6.619e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C24 H53 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 355.70 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 27 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.51 (BAF = 3.21e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 7.64 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 7.64 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 7.64 (KowWin estimate) | 0.3073 | 2.3482 | ||
| MolWt| * | Molecular Weight Parameter | | -0.9121 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.4314 | ||
| RESULT | Bio Half-Life (days) | | 27 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.02567 /day (10 gram fish) | ||
| kM (Rate Constant): 0.01444 /day (100 gram fish) | ||
| kM (Rate Constant): 0.008118 /day (1 kg fish) | ||
| kM (Rate Constant): 0.004565 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.965 (BCF = 923.6 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.506 (BAF = 3.208e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 3.114 (BCF = 1301 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.521 (BAF = 3.318e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 3.160 (BCF = 1444 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 5.528 (BAF = 3.376e+005 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.733 (BCF = 5411 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.436e+007 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C26 H57 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 383.75 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 51.2 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.41 (BAF = 2.57e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 8.62 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 8.62 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 22 | -CH2- [linear] | 0.0242 | 0.5321 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 8.62 (KowWin estimate) | 0.3073 | 2.6500 | ||
| MolWt| * | Molecular Weight Parameter | | -0.9841 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.7097 | ||
| RESULT | Bio Half-Life (days) | | 51.25 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.01353 /day (10 gram fish) | ||
| kM (Rate Constant): 0.007606 /day (100 gram fish) | ||
| kM (Rate Constant): 0.004277 /day (1 kg fish) | ||
| kM (Rate Constant): 0.002405 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.316 (BCF = 206.9 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.409 (BAF = 2.566e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.461 (BCF = 289 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.271 (BAF = 1.866e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.505 (BCF = 320.1 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 5.178 (BAF = 1.507e+005 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.154 (BCF = 1427 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.821 (BAF = 6.619e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C28 H61 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 411.81 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 97.3 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.94 (BAF = 8.8e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.60 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 9.60 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 24 | -CH2- [linear] | 0.0242 | 0.5805 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 9.60 (KowWin estimate) | 0.3073 | 2.9519 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0560 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.9880 | ||
| RESULT | Bio Half-Life (days) | | 97.27 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.007126 /day (10 gram fish) | ||
| kM (Rate Constant): 0.004007 /day (100 gram fish) | ||
| kM (Rate Constant): 0.002253 /day (1 kg fish) | ||
| kM (Rate Constant): 0.001267 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.599 (BCF = 39.72 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.945 (BAF = 8.803e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.743 (BCF = 55.37 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.702 (BAF = 5.03e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.788 (BCF = 61.31 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.533 (BAF = 3.409e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.307 (BCF = 202.9 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.007 (BAF = 1.017e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C30 H65 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 439.86 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 185 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.33 (BAF = 2.13e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 10.59 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 10.59 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 26 | -CH2- [linear] | 0.0242 | 0.6289 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 10.59 (KowWin estimate) | 0.3073 | 3.2538 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1279 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.2663 | ||
| RESULT | Bio Half-Life (days) | | 184.6 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.003754 /day (10 gram fish) | ||
| kM (Rate Constant): 0.002111 /day (100 gram fish) | ||
| kM (Rate Constant): 0.001187 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0006676 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.877 (BCF = 7.529 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.328 (BAF = 2.129e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.014 (BCF = 10.34 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.022 (BAF = 1.051e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.057 (BCF = 11.4 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.802 (BAF = 6332 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 1.358 (BCF = 22.82 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.047 (BAF = 1.113e+005 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C28 H61 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 411.81 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 97.3 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.94 (BAF = 8.8e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.60 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 9.60 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 24 | -CH2- [linear] | 0.0242 | 0.5805 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 9.60 (KowWin estimate) | 0.3073 | 2.9519 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0560 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.9880 | ||
| RESULT | Bio Half-Life (days) | | 97.27 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.007126 /day (10 gram fish) | ||
| kM (Rate Constant): 0.004007 /day (100 gram fish) | ||
| kM (Rate Constant): 0.002253 /day (1 kg fish) | ||
| kM (Rate Constant): 0.001267 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.599 (BCF = 39.72 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.945 (BAF = 8.803e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.743 (BCF = 55.37 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.702 (BAF = 5.03e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.788 (BCF = 61.31 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.533 (BAF = 3.409e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.307 (BCF = 202.9 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.007 (BAF = 1.017e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C30 H65 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 439.86 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 185 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.33 (BAF = 2.13e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 10.59 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 10.59 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 26 | -CH2- [linear] | 0.0242 | 0.6289 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 10.59 (KowWin estimate) | 0.3073 | 3.2538 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1279 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.2663 | ||
| RESULT | Bio Half-Life (days) | | 184.6 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.003754 /day (10 gram fish) | ||
| kM (Rate Constant): 0.002111 /day (100 gram fish) | ||
| kM (Rate Constant): 0.001187 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0006676 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.877 (BCF = 7.529 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.328 (BAF = 2.129e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.014 (BCF = 10.34 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.022 (BAF = 1.051e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.057 (BCF = 11.4 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.802 (BAF = 6332 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 1.358 (BCF = 22.82 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.047 (BAF = 1.113e+005 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C32 H69 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 467.91 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 350 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 3.61 (BAF = 4.07e+003 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 11.57 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 11.57 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 11.57 (KowWin estimate) | 0.3073 | 3.5556 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1999 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.5446 | ||
| RESULT | Bio Half-Life (days) | | 350.4 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.001978 /day (10 gram fish) | ||
| kM (Rate Constant): 0.001112 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0006255 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0003517 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.285 (BCF = 1.927 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.610 (BAF = 4073 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.384 (BCF = 2.42 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.270 (BAF = 1861 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.416 (BCF = 2.603 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.019 (BAF = 1044 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.503 (BCF = 3.188 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.067 (BAF = 1.166e+004 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C30 H65 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 439.86 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 185 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 4.33 (BAF = 2.13e+004 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 10.59 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 10.59 | ID | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 26 | -CH2- [linear] | 0.0242 | 0.6289 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 10.59 (KowWin estimate) | 0.3073 | 3.2538 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1279 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.2663 | ||
| RESULT | Bio Half-Life (days) | | 184.6 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.003754 /day (10 gram fish) | ||
| kM (Rate Constant): 0.002111 /day (100 gram fish) | ||
| kM (Rate Constant): 0.001187 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0006676 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.877 (BCF = 7.529 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.328 (BAF = 2.129e+004 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.014 (BCF = 10.34 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.022 (BAF = 1.051e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.057 (BCF = 11.4 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.802 (BAF = 6332 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 1.358 (BCF = 22.82 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.047 (BAF = 1.113e+005 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C32 H69 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 467.91 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 350 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 3.61 (BAF = 4.07e+003 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 11.57 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 11.57 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 28 | -CH2- [linear] | 0.0242 | 0.6772 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 11.57 (KowWin estimate) | 0.3073 | 3.5556 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1999 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.5446 | ||
| RESULT | Bio Half-Life (days) | | 350.4 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.001978 /day (10 gram fish) | ||
| kM (Rate Constant): 0.001112 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0006255 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0003517 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.285 (BCF = 1.927 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.610 (BAF = 4073 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.384 (BCF = 2.42 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.270 (BAF = 1861 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.416 (BCF = 2.603 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.019 (BAF = 1044 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.503 (BCF = 3.188 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.067 (BAF = 1.166e+004 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C34 H73 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 495.97 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 665 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.81 (BAF = 645 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 12.55 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 12.55 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 30 | -CH2- [linear] | 0.0242 | 0.7256 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 12.55 (KowWin estimate) | 0.3073 | 3.8575 | ||
| MolWt| * | Molecular Weight Parameter | | -1.2718 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.8229 | ||
| RESULT | Bio Half-Life (days) | | 665.1 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.001042 /day (10 gram fish) | ||
| kM (Rate Constant): 0.000586 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0003296 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0001853 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.016 (BCF = 1.039 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.810 (BAF = 645.3 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.059 (BCF = 1.145 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.455 (BAF = 284.8 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.072 (BCF = 1.18 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 2.188 (BAF = 154 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.054 (BCF = 1.132 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.085 (BAF = 1217 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C36 H77 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 524.02 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.26e+003 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.95 (BAF = 88.8 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 13.53 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 13.53 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 32 | -CH2- [linear] | 0.0242 | 0.7740 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 13.53 (KowWin estimate) | 0.3073 | 4.1594 | ||
| MolWt| * | Molecular Weight Parameter | | -1.3438 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 3.1012 | ||
| RESULT | Bio Half-Life (days) | | 1262 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.0005491 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0003088 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0001736 /day (1 kg fish) | ||
| kM (Rate Constant): 9.764e-005 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.040 (BCF = 0.9116 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.948 (BAF = 88.76 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.018 (BCF = 0.9592 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.592 (BAF = 39.1 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.013 (BCF = 0.9714 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.325 (BAF = 21.11 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.037 (BCF = 0.9179 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.106 (BAF = 127.6 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCCCCCCCCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C38 H81 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 552.08 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 2.4e+003 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.07 (BAF = 11.7 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 14.52 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 14.52 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 34 | -CH2- [linear] | 0.0242 | 0.8224 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 14.52 (KowWin estimate) | 0.3073 | 4.4613 | ||
| MolWt| * | Molecular Weight Parameter | | -1.4157 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 3.3795 | ||
| RESULT | Bio Half-Life (days) | | 2396 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.0002893 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0001627 /day (100 gram fish) | ||
| kM (Rate Constant): 9.148e-005 /day (1 kg fish) | ||
| kM (Rate Constant): 5.144e-005 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8952 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.067 (BAF = 11.66 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.029 (BCF = 0.9348 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.747 (BAF = 5.587 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.025 (BCF = 0.9439 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.529 (BAF = 3.377 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8956 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.149 (BAF = 14.09 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCN(H)(C)(C)CCCCCCCCC=CCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C32 H67 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 465.90 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 430 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 3.89 (BAF = 7.77e+003 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 11.35 | ||
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 11.35 | OD | min: -1.37 (non-ionic) max: 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
| Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 26 | -CH2- [linear] | 0.0242 | 0.6289 | ||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | ||
| Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 11.35 (KowWin estimate) | 0.3073 | 3.4896 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1947 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.6330 | ||
| RESULT | Bio Half-Life (days) | | 429.5 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.001614 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0009074 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0005103 /day (1 kg fish) | ||
| kM (Rate Constant): 0.000287 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.444 (BCF = 2.78 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.890 (BAF = 7771 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.564 (BCF = 3.662 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.544 (BAF = 3498 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.602 (BCF = 3.997 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.286 (BAF = 1932 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.668 (BCF = 4.656 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.282 (BAF = 1.913e+004 L/kg wet-wt) | ||
Description of key information
Overall, the ionic nature of the test substance supported with the predicted and experimental read across BCF values indicates a low bioaccumulation potential. Considering a conservative approach, the higher BCF value of 71 L/kg ww from the QSAR study with the test substance has been considered further for hazard/risk assessment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 71 L/kg ww
Additional information
Study 1:The BCF value for the test substance were estimated using the regression-based methodology of the BCFBAF v3.01 program (EPI Suite v4.11). Since the test substance is a ionic and UVCB with similar constituents varying mainly in carbon chain lengths, the BCF values were predicted for the individual components using regression method, followed by the determination of an overall weighted-average. SMILES codes were used as the input parameter. Based on the regression-based method for ionic substances and log Kow values for the individual constituents, the BCF values were predicted to be 70.8 L/kg ww (log BCF = 1.85) (US EPA, 2020)indicating a low bioaccumulation potential. On comparing with domain descriptors, not all constituents were found to meet the log Kow domain criteria as defined in the BCFBAF user guide of EPISuite. Further, taking into consideration the model’s training set and validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence.
Study 2: A study was conducted to determine the aquatic bioaccumulation of the 14C-radiolabelled read across substance, C16-18 DAQ in Lepomis macrochirus (bluegill fish) under continuous flow-through conditions, according to OECD 305. The bluegill were exposed to nominal 20 µg/L concentrations of 14C-labeled test substance in aerated, carbon-filtered well water and to 23 µg/L in town river water under continuous flow conditions for 49 days, followed by a 21-d depuration period.. No solvent was used in the two tests. The 14C-test substance equilibrated in the test waters for 13 d prior to introducing the fish into the 30 L glass test chambers. The 115 fish in the two exposure aquaria and the 50 fish in the two control tanks were fed trout chow daily during testing. The river water was sampled at Town River, Massachusetts, and contained 2-84 mg/L suspended solids, 0.04-0.59 mg/L MBAS (methylene blue active substances) and 10-15 mg/L DBAS (disulfine blue active substances). The pH ranged from 6.4-7.7 and total hardness was 14-38 mg/L (CaCO3). Radiometric analyses in the selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the non-edible (viscera) and whole-body fish tissue during the 49 days of exposure to be 94 and 13 L/kg ww in river water and 256 and 32 L/kg ww in well water respectively. In both waters, the test substance did not concentrate to a significant degree in edible tissue (BCF of the fillets < 5 L/kg). In a depuration phase in well water, 93% of the accumulated radioactivity was eliminated from the inedible tissues after 14 days. Overall, these results demonstrated that testing cationic surfactants under more realistic conditions (in river water) give lower bioavailability compared to studies using laboratory water (Lewis & Wee, 1983). Under the conditions of the study, the whole body bluegill BCF values were determined to be 13 L/kg ww in river water and 32 L/kg ww in well water, indicating a low bioaccumulation potential (Lewis, 1983).Based on the results of the read across study, similar low bioaccumulation potential can be expected for the test substance.
Besides these studies, the following table gives an overview of the available bioconcentration/bioaccumulation data on the read across substance C18 DAQ (also known as DODMAC) which has been litsted and reviewed in its EU RAR (EU, 2002) and the ECETOC Technical Report No. 53 (ECETOC, 1993). References mentioned below can be found in these two reports as well.
| Env. Compartment | Endpoint | Type | Value | Accumulation potential |
Remark |
| Freshwater | BCFfish | measured | 13 L/kg wwt. | low | Lewis et al, 1983 |
| Freshwater sediment | BSAFsediment | measured | 0.28 | low | Conrad, 1999 |
| Freshwater sediment | BSAFsediment | measured | 0.78 | low | Comber, 2000 |
| Soil | BCFworm | estimated | 3 L/kg wwt. | low | estimated from BCFfish |
In the EU RAR, the following assessment of the data is given:
The short-term uptake (24 h) of C18 DAQ by juvenile Pimephales promelas was assessed in a flow-through system with laboratory water and two different concentrations of humic acids (Versteeg & Shorter, 1992). A depuration phase of 72 hours followed. Compared with the laboratory water controls 6.8 mg/L humic acids decreased the uptake rate by a factor of 20 and increased the depuration rate two-fold.
These values together with the results from the study with C16 -18 and C18 -unsatd. DAQ (Lewis et al., 1983), indicate the dependence of the BCF-values on the surrounding medium which is also obvious in ecotoxicological testing. Based on test results with laboratory water, a bioaccumulation is indicated, but it is assumed that it is low under environmental conditions. A BCF of 13 L/kg is used in the risk assessment, assuming fish to be representative for all aquatic organisms. It should be pointed out, that for the diversity of organisms and environmental conditions the bioaccumulation potential (bioconcentration and biomagnification) is not known. A relatively simple microcosm study might clarify these uncertainties.
Bioaccumulation of 14C-labelled C18 DAQ by Lumbriculus variegatus from a natural sediment was measured over a period of 28 days. The total organic carbon content of the sediment was 1.73%. Worms were exposed to the C18 DAQ concentrations in the sediment in the range of 150 - 5800 mg/kg dw. After 28 days the C18 DAQ tissue concentration in the worms was measured by liquid scintillation counting. A Biota Sediment Accumulation factor (BSAF) of 0.28 was derived from the experimental data. As the concentration in the worms was only measured at the end of the 28 day test period it is not clear whether equilibrium was reached (Conrad et al., 1999).
The aim of a second experiment was the identification of the main uptake routes of C18 DAQ by Lumbriculus variegatus from the sediment. For this test feeding and non-feeding worms were exposed to a sediment containing 8.7 mg/kg of C18 DAQ. A viable non-feeding worm was generated by removing the head of an intact feeding worm. The new worm is unable to ingest sediment for up to 6- 8 days. The use of non-feeding worms allows the contribution of ingestion as an uptake route to be assessed. A 13 day bioaccumulation study with feeding and non-feeding Lumbriculus variegatus showed that the main route of uptake for C18 DAQ was via sediment ingestion. At Day 5 a comparison of tissue concentrations between the feeding and non-feeding worms showed that around 86% of the body burden in the feeding worms could be attributed to ingestion (Conrad et al., 1999).
Bioaccumulation of14C-labelled C18 DAQ by Tubifex tubifex from a natural sediment was measured over a period of 28 days. The total organic carbon content of the sediment was 1.73%. Worms were exposed to the C18 DAQ concentrations in the sediment in the range of 300-5000 mg/kg dw. After 28 days the C18 DAQ tissue concentration in the worms was measured by liquid scintillation counting. A BSAF of 0.78 was derived from the experimental data. As the concentration in the worms was only measured at the end of the 28 day test period it is not clear whether equilibrium was reached (Comber/Conrad, 2000).
To evaluate the uptake of C18 DAQ (purity > 98%) by plants, soil experiments were conducted with tomato, bean, cucumber and radish seedlings. C18 DAQ was applied to soil adsorbed to activated sludge (2 g/kg) and a concentration of 2 mg DODMAC/kg soil was achieved. Concentrations of 0.02 to 0.05 mg/kg were found in the shoots of the plant seedlings and the radish roots after 28 to 36 days exposure (Lötzsch et al., 1984).
Overall, the ionic nature of the test substance supported with the predicted and experimental read across BCF values indicates a low bioaccumulation potential. Considering a conservative approach, the higher BCF value of 71 L/kg ww from the QSAR study with the test substance has been considered further for hazard/risk assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
