Registration Dossier
Registration Dossier
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EC number: 500-240-0 | CAS number: 68958-77-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain and 'attached background material section' for methodology.
- 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 and is non-ionic, the BCF values were predicted for the individual constituents using both the log Kow-dependent BCF regression-based and Arnot-Gobas BAF-BCF methodologies. SMILES codes were used as the input parameter.
- GLP compliance:
- no
- Test organisms (species):
- other: not applicable
- Route of exposure:
- other: not applicable
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB and is non-ionic, the BCF values were predicted for the individual constituents using both the log Kow dependent BCF regression-based and Arnot-Gobas BAF-BCF methodologies. SMILES codes were used as the input parameter.
- Key result
- Type:
- BCF
- Value:
- ca. 740 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression methodology
- Remarks on result:
- other: Weighted average value
- Remarks:
- (log BCF=2.87)
- Key result
- Type:
- BCF
- Value:
- ca. 3.16 - ca. 5 860 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression methodology
- Remarks on result:
- other: BCF range for all identified constituents with structures
- Remarks:
- (log BCF: 0.49 to 3.77)
- Key result
- Type:
- BCF
- Value:
- ca. 9.15 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: Arnot-Gobas BAF-BCF methodology
- Remarks on result:
- other: (weighted average value)
- Remarks:
- (corresponding to log BCF value of 0.96)
- Key result
- Type:
- BCF
- Value:
- ca. 0.93 - ca. 12.56 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: Arnot-Gobas BAF-BCF methodology
- Remarks on result:
- other: (BCF range for all identified constituents with structures)
- Remarks:
- (corresponding to log BCF values ranging from -0.03 to 1.1)
- Conclusions:
- Using the BCFBAF v.3.02 program of EPI Suite and based on a weight of evidence assessment, the more reliable upper limit value of the BCF predictions (i.e., 12.56 L/kg wet-wt) using the Arnot-Gobas BAF-BCF methodology was considered further for hazard and risk assessment, indicating an overall low bioaccumulation potential.
- Executive summary:
The BCF of the test substance was predicted using the BCFBAF v.3.02program of EPI SuiteTM v4.11. Since the test substance is a UVCB and is non-ionic, the BCF values were predicted for the individual constituents using both the log Kow-dependent BCF regression-based and Arnot-Gobas BAF-BCF methodologies. SMILES codes were used as the input parameter.Using the BCF regression-based methodology, the predicted BCF values of the individual constituents ranged from 3.16 to 5860 L/Kg wet-wt (corresponding to log BCF values ranging from 0.49 to 3.77) (US EPA, 2019), thus indicating a potential for bioaccumulation. However, upon the domain evaluation 2 of the 5 constituents (i.e., tri-functionalized BADGE (constituent 1) and the dimers (constituent 4)) were found to be out of the MW descriptor domain (MW= 68.8-959.17 g/mol), indicating that their respective BCF predictions of 3410 and 5860 L/kg wet-wt, are not as accurate as the others leading to a certain degree of uncertainty. Nevertheless, for both constituents the high MW (i.e., 1013.07 and 1259.37 g/mol), which exceeds the MW thresholds of 700-1100 g/mol, and high molecular sizes (represented as Dmax = 3.1 and 3.9 nm), which exceed the Dmax threshold of 1.7 nm for hindered uptake (ECHA R.11 guidance, 2017), indicate that the two constituents are expected to have a low bioaccumulation potential. In addition, applying a weighted average approach, which takes into account the percentage of each constituent in the substance and also can dampen the errors in the individual predictions, the BCF value for the test substance was calculated as 740 L/kg wet-wt (i.e., equivalent to log BCF value of 2.87), indicating a low bioaccumulation potential. Moreover, using theArnot-Gobas BAF-BCF methodology, which uses mitigating factors (e.g., growth dilution, metabolic biotransformation), the predicted upper trophic BCF values for the constituents ranged from 0.93 to 12.56 L/Kg wet-wt (corresponding to a log BCF value, ranging from -0.03 to 1.1) (US EPA, 2019) leading to a weighted average BCF value of 9.15 L/Kg wet-wt (log BCF=0.96) and supporting a low potential for bioaccumulation. All theconstituents were within the specified descriptor and structural domain criteria.
Therefore, based on the available weight of evidence thetest substance is overall considered to have a low bioaccumulation potential and the overall the BCF predictions using BCF regression-based and Arnot-Gobas BCFBAF methods of the BCFBAF program of EPI Suite is considered to be reliable with moderate to high confidence.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under ''attached background material section' for methodology and 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, the BCF values were predicted for the individual constituents using the BCF base-line model v.03.10 of LMC and the SMILES as the input parameter.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB, the BCF values were predicted for the individual constituents using the BCF base-line model v.03.10 of LMC followed by the determination of an overall weighted-average value based on mole fractions.
- Key result
- Type:
- other: log BCF
- Value:
- ca. 0.71 dimensionless
- Basis:
- other: BCF base-line model
- Remarks on result:
- other: weighted average value (corresponding to BCF value of 5.16 L/kg)
- Key result
- Type:
- other: log BCF
- Value:
- ca. 0.46 - ca. 0.89 dimensionless
- Basis:
- other: BCF base line model
- Remarks on result:
- other: (range for all identified constituents with structures (corresponding to BCF value of 2.88 to 7.76 L/kg))
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using BCF base line model v.03.10 program of LMC, the predicted log BCF values of the individual constituents ranged from 0.46 to 0.89 (i.e., BCF values ranging from 2.88 to 7.76 L/kg wet-wt), indicating low bioaccumulation potential.
- Executive summary:
The log of the bioaccumulation factor (BCF) of the test substance was predicted using the BCF base-line model v.03.10 of LMC, July 2018. Since the test substance is a UVCB, the log BCF values were predicted for the individual constituents using SMILES codes as the input parameter. The predicted log BCF values of the individual constituents ranged from 0.46 to 0.89 log L/kg wet (corresponding to BCF values ranging from 2.88 to 7.76 L/kg wet-wt), indicating a low bioaccumulation potential (LMC, 2019). Regarding the domain evaluation, except for the constituent 4 ((i.e., dimers present at a concentration <20%) and constituent 6 (i.e., (HPA-SA)n, present at a concentration <4%), the remaining constituents (which represent ca. 80% of the substance) were all within the descriptor as well as the structural and mechanistic domains. The constituent 4 or dimer, with a molecular weight (MW) of 1259.37 g/mol, only slightly exceeds the MW upper limit of 1180 g/mol of the training chemicals. The constituent 6 or HPA-SA)n, present at very low levels, has around 36% of structural fragments, which are not present in the training chemicals. Further, a weighted average approach, which takes into account the percentage of each constituent in the substance, has been considered to dampen the possible errors in the individual predictions. The weighted average log BCF value was calculated as 0.71 (i.e., BCF = 5.16 L/kg wet-wt), which is similar to the upper range of the individual log BCF values. Therefore, overall the BCF predictions using the BCF base-line model of LMC is considered to be reliable with moderate to high confidence.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- 2016-03-18 to 2017-02-14
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- KL2 due to RA
- 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 as further explained in the read across justification.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 305 (Bioaccumulation in Fish: Aqueous and Dietary Exposure) -III: Dietary Exposure Bioaccumulation Fish Test
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- As no bioaccumulation was observed in the non-GLP pilot test, a definitive BMFwas not performed to avoid an unnecessary waste of animals.
- Radiolabelling:
- no
- Vehicle:
- yes
- Details on preparation of test solutions, spiked fish food or sediment:
- Bluegill were fed a commercially prepared diet of Finfish Starter #2 Crumble supplied by Zeigler Brothers, Inc., Gardners, PA USA.
To prepare the untreated control diet for the definitive pilot study, the following was performed. 100 g of Zeigler Brothers Crumble #2 fish food was weighed and transferred to a French square. The fish feed was fortified with 5.00 mL of acetone. The French square was auto-vortexed on one side for five minutes. The French square was turned 180° to auto-vortex on the opposite side for five minutes and then the French square was stood upright to auto-vortex for five minutes. The acetone was evaporated from the fish food under a gentle stream of nitrogen and a spatula was used to scrape dried food from the sides of the French square. Cod liver oil (0.500 mL) was added to the fish feed and the French square was auto-vortexed upright for 10 minutes, followed by 10 minutes on each of the four sides of the French square.
To prepare the 100 ppm DGEBADA fortified fish feed the following was performed. 100 g of Zeigler Brothers Crumble #2 fish food was weighed into a large weigh boat and the feed was transferred to a French square. The fish feed was fortified with 5.00 mL of a 2.00 mg/mL DGEBADA acetone stock. The French square was auto-vortexed upright for five minutes and then on one side for five minutes. The French square was turned 180° to auto-vortex on the opposite side for five minutes and then the French square was stood upright to auto-vortex for five minutes. The acetone was evaporated from the fish food under a gentle stream of nitrogen and a spatula was used to scrape dried food from the sides of the French square. Cod liver oil (0.500 mL) was added to the fish feed and the French square was auto-vortexed upright for 10 minutes, followed by 10 minutes on each of the four sides of the French square. - Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- The bluegill, Lepomis macrochirus, was selected as the test species for this study based on past use history in the laboratory. It is also a recommended test species in the cited test guidelines for performing bioaccumulation studies. Bluegill used in the test were obtained from Osage Catfisheries, Inc., Osage Beach, MO USA and hatched on April 12, 2015 (fish were approximately 16 months old at test initiation). Identification of the species was verified by the supplier. The recommended total length for fish used in the study was 5.0 ± 2.0 cm.
During the 6-day acclimation period preceding the test, water temperatures in the culture tanks ranged from 21.7 to 23.2 ¿C, the pH ranged from 8.2 to 8.4, and the dissolved oxygen (DO) was >7.8 mg/L (¿90% of saturation). All fish in the culture during this time appeared normal and showed no signs of disease or stress. At test initiation, bluegill were collected from the holding tanks and impartially distributed two at a time to the test chambers until each contained 90 fish. During acclimation and depuration phases, bluegill were fed a commercially prepared diet of Finfish Starter #2 Crumble supplied by Zeigler Brothers of Gardners, PA USA. This diet was also used to prepare the spiked test diet that was used to feed the bluegill during the uptake phase of the study. Fish were not fed on the last day of the test so that gut contents could be purged. - Route of exposure:
- feed
- Justification for method:
- dietary exposure method used for following reason: The test substance is a UVCB substance with insoluble components. Therefore, to ensure that fish was exposed to all the UVCB substance, dietay exposure method was selected.
- Test type:
- static
- Water / sediment media type:
- other: Freshwater from a well
- Total exposure / uptake duration:
- 14 d
- Total depuration duration:
- 14 d
- Hardness:
- 142 mg/L CaCO3 (136-148)
- Test temperature:
- 21.18 to 22.09°C
- pH:
- 8.0-8.4
- Dissolved oxygen:
- 7.1 mg/L – 8.7 mg/L (>82% of saturation)
- TOC:
- <1 mg C/L
- Details on test conditions:
- Fluorescent light bulbs that emit wavelengths similar to natural sunlight were used for illumination of the test chambers. A photoperiod of 16 hours of light and 8 hours of dark was controlled with an automatic timer. A 30 minute transition period of low light intensity was provided when lights went on and off to avoid sudden changes in lighting. Light intensity at the surface of the water at the start of the uptake phase was 697 lux and 624 lux at the start of the depuration phase. Light intensity was measured using a SPER Scientific Model 840006C light meter.
The target test temperature during the test was 22 ± 1 °C. Temperature was measured in the test chambers at the beginning and end of the uptake and depuration phases using a digital thermometer. Temperature also was monitored continuously in the control test chamber using an AmegaView Central Monitoring system, which was verified prior to test initiation and at approximately weekly intervals thereafter using a digital thermometer.
Dissolved oxygen measurements were made in each test chamber daily during the uptake and depuration phases using a Thermo Orion Model A213 dissolved oxygen meter. Measurements of pH were made in each test chamber at the beginning and end of the uptake and depuration phases using a Thermo Orion Model Dual Star pH/ISE meter. - Nominal and measured concentrations:
- Nominal: 100 mg/kg in diet
Mean measured during uptake phase: 84.5 mg/kg in diet - Reference substance (positive control):
- no
- Details on estimation of bioconcentration:
- The calculation of the BMF parameters was based on the measured test substance concentrations determined by LC/MS/MS in the diet and in fish tissues. The BCFK and BCFKg as well as their associated half-lives are undefined. Because all measured values were
- Time point:
- other:
- Remarks on result:
- not measured/tested
- Remarks:
- As no substance was detected in fish, the determination of fish lipid content was not necessary.
- Key result
- Remarks on result:
- not determinable
- Remarks:
- No substance was detected in fish tissues as well as in gut track. Therefore, as no biaccumulation was observed, no BMF was calculated.
- Key result
- Remarks on result:
- not determinable
- Remarks:
- No substance was detected in fish tissues as well as in gut track at the end of the uptake phase. Therefore, no depuration occured.
- Key result
- Remarks on result:
- not determinable
- Remarks:
- No substance was detected in fish tissues as well as in gut track at the end of the uptake phase. Therefore, no rate constants can be determined.
Mortality and Clinical Signs of Toxicity
There were no observed mortalities in the control or treatment groups throughout the test. All fish appeared normal and healthy throughout the test. Fish were observed to consume all diet fed.
Concentrations of DGEBADA in Diet
Samples of DGEBADAtreated test diet collected to verify the homogeneity of the diet preparation had a mean measured concentration of 85.7 ± 2.32 µg/g with a CV of 2.71%. MThe mean measured concentration of DGEBADA in the test diet during the uptake phase was 84.5 µg/g with a CV of 1.81%.
Concentrations of DGEBADA in Dilution Water
Measured concentrations of DGEBADA were all below LOQ (0.0250 ppm).
Concentrations of DGEBADA in Fish Tissues
All measured tissue concentrations of DGEBADA in whole fish tissues, whole fish without gut tracts, and gut tracts were <LOQ for all sampling periods during both the uptake and depuration phases.
Depuration Rate and Derived Time Zero
The depuration rate constant (k2) was calculated by plotting the natural logarithm of measured concentrations of the test substance (ln(concentration)) in fish tissues for the depuration period versus time (day). Where tissue concentrations were <LOQ, ½ LOQ (0.625 µg/g) was used in the calculations. A linear least squares correlation was calculated for the ln(concentration) vs. time (day) data. The slope of the line was reported as the overall depuration constant (k2) and the intercept of the line was reported as the natural logarithm of the derived time zero concentration (C0,d).
In the DGEBADA treatment group thek2value for whole fish tissue was 0 as all measured values were <LOQ. The derived time zero concentration (C0,d) for whole fish tissues in the DGEBADA treatment group was 0.625 µg/g, which is ½ LOQ.
Growth Rate
Growth rate constants (kg), were calculated by performing a linear least squares correlation on the individual data of the control and treatment group. The slopes of the linear regression were compared statistically using the student’s t-test (p = 0.05).
As there were was a statistical significant difference between the slopes of the uptake and depuration phase growth data in the treatment group (p < 0.05), the depuration phase growth rate constant was used (kg= 0.0493).
Food Ingestion Rate
The food ingestion rate constant (I) was calculated using the desired amount of food to be fed per day, weight of fish and number of fish remaining in each tank. Feeding rates were adjusted based on the wet weights of sampled fish on Day 0 of the uptake phase and at each sampling interval during the depuration phase. The food ingestion rate constant (I) was calculated to be 0.0188 g food g-1fish day-1.
Assimilation Efficiency
The assimilation efficiency (a) is the efficiency of absorption of the test substance across the gut. The assimilation efficiency for whole fish tissue in the DGEBADA treatment group could not be calculated as the test substance was not detected in fish tissues. A depuration rate constant of 0 results in an undefined assimilation efficiency (a = 0/0).
- Validity criteria fulfilled:
- yes
- Remarks:
- See above.
- Conclusions:
- Based on the results of the read across study, a similar no or low bioaccumulation potential can be expected for the test substance.
- Executive summary:
A study was conducted to determine the biomagnification potential of the read across substance BADGEDA in fish, according to OECD 305, in compliance with GLP. Due to low water solubility of the read across substance, Bluegill were exposed to a commercial diet treated at a nominal concentration of 100 µg BADGEDA/g diet for 14 days. The mean measured concentration of the treated diet during the uptake phase was 84.5 µg BADGEDA/g diet. The test comprised as well of a control group fed with untreated diet only. The calculation of the BMF parameters was based on the read across substance concentrations determined by LC/MS/MS in the diet and in fish tissues. All measured concentrations of BADGEDA in fish tissues (fish without gut tracts and pooled gut tracts) during the uptake and depuration phases were <LOQ. As such, the assimilation efficiency, the BMFK and the BMFKg as well as their associated half-lives are undefined. Because the assumption in the assimilation efficiency and BMF equations that the read across substance was taken in and then depurated was not met, these equations subsequently break down to divide by zero calculations which are meaningless. Considering that there were no signs of uptake of the read across substance by bluegill and that the validity criteria were fulfilled, a definitive BMF is not recommended as it will likely result in an unnecessary waste of animals. Under the conditions of the study, no uptake of the read across substance was observed, therefore no BMF value could be calculated (Garcia, 2017). Based on the results of the read across study, a low uptake and bioaccumulation potential can be expected for the test substance.
Referenceopen allclose all
BCF predictions
| Constituents | Name | SMILES | % (w/w) Boundary | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | log BCF (BCFBAF v3.02) | BCF (L/Kg wet wt) | BCF * xi | Domain evaluation | Arnot-Gobas BAF-BCF | BCF * xi | Domain evaluation |
| 1 | Tri-functionalised BADGE | O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)) | ≥0.5-≤4 | 0.017 | 3.53 | 3410 | 58.40 | OD - MW, ID - Log Kow, ID - correction factors | 9.49 | 0.16 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 2 | Di-functionalised BADGE | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ≥55-≤70 | 0.602 | 2.59 | 386 | 232.30 | ID - MW and Log Kow; ID - correction factors | 12.56 | 7.56 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 3 | Mono-functionalised BADGE | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ≥10-≤17 | 0.151 | 0.50 | 3.16 | 0.48 | ID - MW and Log Kow; NA - correction factors | 6.65 | 1.01 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 4 | Dimers | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))(C)C)O)))O)(C)C | ≥5-≤20 | 0.077 | 3.77 | 5860 | 448.53 | OD - MW, ID - Log Kow; NA - correction factors | 3.56 | 0.27 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 5 | Tripropylene glycol monoacrylate | C=CC(=O)OCCCO | <=3 | 0.119 | 0.50 | 3.16 | 0.37 | ID - MW and Log Kow; NA - correction factors | 0.93 | 0.11 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 6 | (HPA-SA)n | CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | <=4 | 0.035 | 0.39 | 2.45 | 0.09 | ID - MW and Log Kow; NA - correction factors | 1.16 | 0.04 | ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance). |
| 1.00 | BCF = | 740.17 | BCF = | 9.15 | |||||||
| log BCF = | 2.87 | log BCF = | 0.96 |
ID: in domain; OD: out of domain; MW: molecular weight; log Kow: partition coefficient
Details on results:
| BCF (Bioconcentration Factor): | ||
| SMILES : O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC | ||
| (=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C= | ||
| C))C)) | ||
| CHEM : Tri-functionalised BADGE | ||
| MOL FOR: C51 H64 O21 | MW | MW |
| MOL WT : 1013.07 | OD | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 3.53 (BCF = 3.41e+003 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.55e-007 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.98 (BAF = 9.49 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 6.25 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 6.25 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | Target | Maximum number of each factor |
| Aromatic ring-CH-OH -0.256 | ID | 1 |
| Estimated Log BCF = 3.533 (BCF = 3412 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||
| Frag | 9 | Ester [-C(=O)-O-C] | -0.7605 | -6.8448 | ||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | ||
| Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388 | ||
| Frag | 8 | Aromatic-H | 0.2664 | 2.1310 | ||
| Frag | 5 | Methyl [-CH3] | 0.2451 | 1.2255 | ||
| Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144 | ||
| Frag | 5 | -CH- [linear] | -0.1912 | -0.9562 | ||
| Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.8896 | ||
| Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 2 | Benzene | -0.4277 | -0.8555 | ||
| L Kow| * | Log Kow = 6.25 (KowWin estimate) | 0.3073 | 1.9199 | ||
| MolWt| * | Molecular Weight Parameter | | -2.5978 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -6.8096 | ||
| RESULT | Bio Half-Life (days) | |1.55e-007 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 25 /day (10 gram fish) ** | ||
| kM (Rate Constant): 14.06 /day (100 gram fish) ** | ||
| kM (Rate Constant): 7.906 /day (1 kg fish) ** | ||
| kM (Rate Constant): 4.446 /day (10 kg fish) ** | ||
| ** Predicted value exceeds theoretical whole body maximum value. | ||
| kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.977 (BCF = 9.492 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.977 (BAF = 9.493 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.105 (BCF = 12.75 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.118 (BAF = 13.12 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.145 (BCF = 13.97 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.393 (BAF = 24.75 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 4.316 (BCF = 2.07e+004 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.650 (BAF = 4.466e+006 L/kg wet-wt) | ||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | ||
| COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ||
| CHEM : Di-functionalised BADGE | ||
| MOL FOR: C41 H52 O16 | MW | MW |
| MOL WT : 800.86 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.59 (BCF = 386 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.23e-005 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 4.81 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 4.81 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | Target | Maximum number of each factor |
| Aromatic ring-CH-OH -0.256 | ID | 1 |
| Estimated Log BCF = 2.586 (BCF = 385.8 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | ||
| Frag | 6 | Ester [-C(=O)-O-C] | -0.7605 | -4.5632 | ||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | ||
| Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388 | ||
| Frag | 8 | Aromatic-H | 0.2664 | 2.1310 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| Frag | 4 | -CH- [linear] | -0.1912 | -0.7649 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 2 | Benzene | -0.4277 | -0.8555 | ||
| L Kow| * | Log Kow = 4.81 (KowWin estimate) | 0.3073 | 1.4789 | ||
| MolWt| * | Molecular Weight Parameter | | -2.0537 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -4.9093 | ||
| RESULT | Bio Half-Life (days) | |1.232e-005 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 25 /day (10 gram fish) ** | ||
| kM (Rate Constant): 14.06 /day (100 gram fish) ** | ||
| kM (Rate Constant): 7.906 /day (1 kg fish) ** | ||
| kM (Rate Constant): 4.446 /day (10 kg fish) ** | ||
| ** Predicted value exceeds theoretical whole body maximum value. | ||
| kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.099 (BCF = 12.56 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.099 (BAF = 12.56 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.229 (BCF = 16.92 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.229 (BAF = 16.94 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.56 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.281 (BAF = 19.12 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.751 (BCF = 5640 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.717 (BAF = 5.211e+004 L/kg wet-wt) | ||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)( | ||
| OC(COC(=O)(C=C))C)))O)(C)C | ||
| CHEM : Mono-functionalised BADGE | ||
| MOL FOR: C35 H44 O14 | MW | MW |
| MOL WT : 688.73 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.000371 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.82 (BAF = 6.65 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 3.72 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 3.72 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.50 (Ionic; Log Kow dependent) | ||
| Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | ||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||
| Frag | 4 | Ester [-C(=O)-O-C] | -0.7605 | -3.0421 | ||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | ||
| Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388 | ||
| Frag | 8 | Aromatic-H | 0.2664 | 2.1310 | ||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
| Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177 | ||
| Frag | 3 | -CH- [linear] | -0.1912 | -0.5737 | ||
| Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965 | ||
| Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 2 | Benzene | -0.4277 | -0.8555 | ||
| L Kow| * | Log Kow = 3.72 (KowWin estimate) | 0.3073 | 1.1438 | ||
| MolWt| * | Molecular Weight Parameter | | -1.7661 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -3.4301 | ||
| RESULT | Bio Half-Life (days) | |0.0003715 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 50 /day (10 gram fish) ** | ||
| kM (Rate Constant): 28.12 /day (100 gram fish) ** | ||
| kM (Rate Constant): 15.81 /day (1 kg fish) ** | ||
| kM (Rate Constant): 8.891 /day (10 kg fish) ** | ||
| ** Predicted value exceeds theoretical whole body maximum value. | ||
| kM (Rate Constant) of 50 /day is recommended/applied for 10 g fish | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.823 (BCF = 6.649 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.823 (BAF = 6.649 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.942 (BCF = 8.749 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.942 (BAF = 8.749 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.978 (BCF = 9.51 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.979 (BAF = 9.526 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.744 (BCF = 554.2 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.969 (BAF = 931.6 L/kg wet-wt) | ||
| SMILES : c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC( | ||
| COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC( | ||
| COC(=O)(C=C))C)))(C)C)O)))O)(C)C | ||
| CHEM : Dimers | ||
| MOL FOR: C66 H82 O24 | MW | MW |
| MOL WT : 1259.37 | OD | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 3.77 (BCF = 5.86e+003 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.25e-006 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.55 (BAF = 3.56 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 7.20 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 7.20 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | Target | Maximum number of each factor |
| Aromatic ring-CH-OH -0.256 | ID | 1 |
| Estimated Log BCF = 3.768 (BCF = 5862 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 4 | Aliphatic alcohol [-OH] | -0.0616 | -0.2462 | ||
| Frag | 8 | Ester [-C(=O)-O-C] | -0.7605 | -6.0842 | ||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | ||
| Frag | 4 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.2776 | ||
| Frag | 16 | Aromatic-H | 0.2664 | 4.2620 | ||
| Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706 | ||
| Frag | 16 | -CH2- [linear] | 0.0242 | 0.3870 | ||
| Frag | 6 | -CH- [linear] | -0.1912 | -1.1474 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 4 | Benzene | -0.4277 | -1.7109 | ||
| L Kow| * | Log Kow = 7.20 (KowWin estimate) | 0.3073 | 2.2143 | ||
| MolWt| * | Molecular Weight Parameter | | -3.2295 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -5.9026 | ||
| RESULT | Bio Half-Life (days) | |1.251e-006 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 25 /day (10 gram fish) ** | ||
| kM (Rate Constant): 14.06 /day (100 gram fish) ** | ||
| kM (Rate Constant): 7.906 /day (1 kg fish) ** | ||
| kM (Rate Constant): 4.446 /day (10 kg fish) ** | ||
| ** Predicted value exceeds theoretical whole body maximum value. | ||
| kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.552 (BCF = 3.562 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.552 (BAF = 3.563 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.663 (BCF = 4.599 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.732 (BAF = 5.392 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.698 (BCF = 4.983 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.441 (BAF = 27.63 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.969 (BCF = 9322 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 7.132 (BAF = 1.356e+007 L/kg wet-wt) | ||
| SMILES : C=CC(=O)OCCCO | ||
| CHEM : Tripropylene glycol monoacrylate | ||
| MOL FOR: C6 H10 O3 | MW | MW |
| MOL WT : 130.14 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.00564 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): -0.03 (BAF = 0.927 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 0.25 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 0.25 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.50 | ||
| Correction(s): Value | Target | Maximum number of each factor |
| Correction Factors Not Used for Log Kow < 1 | NA | NA |
| Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||
| Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||
| Frag | 3 | -CH2- [linear] | 0.0242 | 0.0726 | ||
| Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965 | ||
| Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 0.25 (KowWin estimate) | 0.3073 | 0.0754 | ||
| MolWt| * | Molecular Weight Parameter | | -0.3337 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -2.2484 | ||
| RESULT | Bio Half-Life (days) | |0.005644 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 122.8 /day (10 gram fish) | ||
| kM (Rate Constant): 69.06 /day (100 gram fish) | ||
| kM (Rate Constant): 38.84 /day (1 kg fish) | ||
| kM (Rate Constant): 21.84 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.033 (BCF = 0.9272 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = -0.033 (BAF = 0.9272 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.013 (BCF = 0.9704 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = -0.013 (BAF = 0.9704 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.009 (BCF = 0.9797 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = -0.009 (BAF = 0.9797 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.034 (BCF = 1.081 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.035 (BAF = 1.084 L/kg wet-wt) | ||
| SMILES : CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | MW | MW |
| CHEM : (HPA-SA)n | ID | 959.17 |
| MOL FOR: C20 H26 O11 | ||
| MOL WT : 442.42 | ||
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.39 (BCF = 2.45 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 2.94e-005 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.06 (BAF = 1.16 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | Regression-based method | |
| ============================= | log Kow | Log Kow |
| Log Kow (estimated) : 1.09 | ID | 11.26 |
| Log Kow (experimental): not available from database | Arnot-Gobas method | |
| Log Kow used by BCF estimates: 1.09 | log Kow | Log Kow |
| ID | 9 | |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | Target | Maximum number of each factor |
| No Applicable Correction Factors | NA | NA |
| Estimated Log BCF = 0.389 (BCF = 2.448 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 4 | Ester [-C(=O)-O-C] | -0.7605 | -3.0421 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451 | ||
| Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 1.09 (KowWin estimate) | 0.3073 | 0.3362 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1345 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -4.5315 | ||
| RESULT | Bio Half-Life (days) | |2.941e-005 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 100 /day (10 gram fish) ** | ||
| kM (Rate Constant): 56.23 /day (100 gram fish) ** | ||
| kM (Rate Constant): 31.62 /day (1 kg fish) ** | ||
| kM (Rate Constant): 17.78 /day (10 kg fish) ** | ||
| ** Predicted value exceeds theoretical whole body maximum value. | ||
| kM (Rate Constant) of 100 /day is recommended/applied for 10 g fish | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.063 (BCF = 1.156 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.063 (BAF = 1.156 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.088 (BCF = 1.226 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.088 (BAF = 1.226 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.093 (BCF = 1.238 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.093 (BAF = 1.238 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.347 (BCF = 2.221 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.350 (BAF = 2.24 L/kg wet-wt) | ||
Results
| Constituents | Name | SMILES | % (w/w) Boundary | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | BCF (BCF baseline model) |
Log BCF (BCF baseline model) | log BCF * xi | Domain evaluation |
| 1 | Tri-functionalised BADGE | O(C(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(COc1ccc(cc1)C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)) | ≥0.5-≤4 | 0.017 | 7.76 | 0.89 | 1.52E-02 | ID: MW, log Kow and WS parametrs; ID: Structural frgament and mechanistic |
| 2 | Di-functionalised BADGE | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ≥55-≤70 | 0.602 | 7.08 | 0.85 | 5.12E-01 | ID: MW, log Kow and WS parametrs; ID: Structural frgament and mechanistic |
| 3 | Mono-functionalised BADGE | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(O)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))O)(C)C | ≥10-≤17 | 0.151 | 6.03 | 0.78 | 1.18E-01 | ID: MW, log Kow and WS parametrs; ID: Structural frgament and mechanistic |
| 4 | Dimers | c1c(ccc(c1)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))C(c2ccc(cc2)OCC(COC(=O)(CCC(=O)(OCC(COc3ccc(cc3)C(c4ccc(cc4)OCC(O)COC(=O)(CCC(=O)(OC(COC(=O)(C=C))C)))(C)C)O)))O)(C)C | ≥5-≤20 | 0.077 | 7.76 | 0.89 | 6.81E-02 | OD - MW, ID: log Kow and WS parametrs; ID: Structural frgament and mechanistic |
| 5 | Tripropylene glycol monoacrylate | C=CC(=O)OCCCO | <=3 | 0.119 | 2.88 | 0.46 | 7.46E-05 | ID: MW, log Kow and WS parametrs; ID: Structural frgament and mechanistic |
| 6 | (HPA-SA)n | CC(COC(=O)C=C)OC(=O)CCC(=O)OC(=O)CCC(=O)OC(C)COC(=O)C=C | <=4 | 0.035 | 4.17 | 0.62 | 2.96E-05 | ID: MW, log Kow and WS parametrs; OD:Structural frgament: ID; mechanistic |
| 1.00 | log BCF= | 0.71 | ||||||
| BCF | 5.16 |
For detailed results and domain evaluation, kindly refer the attached QPRF in attached background material section of IUCLID.
Description of key information
Overall, based on the available weight of evidence from QSAR model based BCF predictions, read across BMF study (recommended for poorly water-soluble substances) together with the molecular descriptors-based assessments, the test substance can be considered to have a low bioaccumulation potential. Further, the more reliable predicted upper range BCF value of 12.56 L/kg wet-wt using Arnot-Gobas BAF-BCF methodology of BCFBAF program of EPI SuiteTM, has been considered further for hazard and risk assessment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 12.56 L/kg ww
Additional information
In absence of an experimental study with the test substance, the bioaccumulation potential has been assessed based on available weight of evidence according to the ECHA R.11 guidance (version 3.0, 2017):
BCF predictions using QSAR modelling:
Study 1:The log of the bioaccumulation factor (BCF) of the test substance was predicted using the BCF base-line model v.03.10 of LMC, July 2018. Since the test substance is a UVCB, the log BCF values were predicted for the individual constituents using SMILES codes as the input parameter. The predicted log BCF values of the individual constituents ranged from 0.46 to 0.89 log L/kg wet (corresponding to BCF values ranging from 2.88 to 7.76 L/kg wet-wt), indicating a low bioaccumulation potential (LMC, 2019). Regarding the domain evaluation, except for the constituent 4 ((i.e., dimers present at a concentration <20%) and constituent 6 (i.e., (HPA-SA)n, present at a concentration <4%), the remaining constituents (which represent ca. 80% of the substance) were all within the descriptor as well as the structural and mechanistic domains. The constituent 4 or dimer, with a molecular weight (MW) of 1259.37 g/mol, only slightly exceeds the MW upper limit of 1180 g/mol of the training chemicals. The constituent 6 or HPA-SA)n, present at very low levels, has around 36% of structural fragments, which are not present in the training chemicals. Further, a weighted average approach, which takes into account the percentage of each constituent in the substance, has been considered to dampen the possible errors in the individual predictions. The weighted average log BCF value was calculated as 0.71 (i.e., BCF = 5.16 L/kg wet-wt), which is similar to the upper range of the individual log BCF values. Therefore, overall the BCF predictions using the BCF base-line model of LMC is considered to be reliable with moderate to high confidence.
Study 2:The BCF of the test substance was predicted using the BCFBAF v.3.02program of EPI SuiteTM v4.11. Since the test substance is a UVCB and is non-ionic, the BCF values were predicted for the individual constituents using both the log Kow-dependent BCF regression-based and Arnot-Gobas BAF-BCF methodologies. SMILES codes were used as the input parameter.Using the BCF regression-based methodology, the predicted BCF values of the individual constituents ranged from 3.16 to 5860 L/Kg wet-wt (corresponding to log BCF values ranging from 0.49 to 3.77) (US EPA, 2019), thus indicating a potential for bioaccumulation. However, upon the domain evaluation 2 of the 5 constituents (i.e., tri-functionalized BADGE (constituent 1) and the dimers (constituent 4)) were found to be out of the MW descriptor domain (MW= 68.8-959.17 g/mol), indicating that their respective BCF predictions of 3410 and 5860 L/kg wet-wt, are not as accurate as the others leading to a certain degree of uncertainty. Nevertheless, for both constituents the high MW (i.e., 1013.07 and 1259.37 g/mol), which exceeds the MW thresholds of 700-1100 g/mol, and high molecular sizes (represented as Dmax = 3.1 and 3.9 nm), which exceed the Dmax threshold of 1.7 nm for hindered uptake (ECHA R.11 guidance, 2017), indicate that the two constituents are expected to have a low bioaccumulation potential. In addition, applying a weighted average approach, which takes into account the percentage of each constituent in the substance and also can dampen the errors in the individual predictions, the BCF value for the test substance was calculated as 740 L/kg wet-wt (i.e., equivalent to log BCF value of 2.87), indicating a low bioaccumulation potential. Moreover, using theArnot-Gobas BAF-BCF methodology, which uses mitigating factors (e.g., growth dilution, metabolic biotransformation), the predicted upper trophic BCF values for the constituents ranged from 0.93 to 12.56 L/Kg wet-wt (corresponding to a log BCF value, ranging from -0.03 to 1.1) (US EPA, 2019) leading to a weighted average BCF value of 9.15 L/Kg wet-wt (log BCF=0.96) and supporting a low potential for bioaccumulation. All theconstituents were within the specified descriptor and structural domain criteria.
Therefore, based on the available weight of evidence thetest substance is overall considered to have a low bioaccumulation potential and the overall the BCF predictions using BCF regression-based and Arnot-Gobas BCFBAF methods of the BCFBAF program of EPI Suite is considered to be reliable with moderate to high confidence.
Read across experimental dietary biomagnification study in fish:
A study was conducted to determine the biomagnification potential of the read across substance ‘4,4’-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, esters with acrylic acid (BADGEDA)’ in fish, according to OECD 305, in compliance with GLP. Due to low water solubility of the read across substance, Bluegill were exposed to a commercial diet treated at a nominal concentration of 100 µg BADGEDA/g diet for 14 days. The mean measured concentration of the treated diet during the uptake phase was 84.5 µg BADGEDA/g diet. The test comprised as well of a control group fed with untreated diet only. The calculation of the BMF parameters was based on the read across substance concentrations determined by LC/MS/MS in the diet and in fish tissues. All measured concentrations of BADGEDA in fish tissues (fish without gut tracts and pooled gut tracts) during the uptake and depuration phases were <LOQ. As such, the assimilation efficiency, the BMFK and the BMFKg as well as their associated half-lives are undefined. Because the assumption in the assimilation efficiency and BMF equations that the read across substance was taken in and then depurated was not met, these equations subsequently break down to divide by zero calculations which are meaningless. Considering that there were no signs of uptake of the read across substance by bluegill and that the validity criteria were fulfilled, a definitive BMF is not recommended as it will likely result in an unnecessary waste of animals. Under the conditions of the study, no uptake of the read across substance was observed, therefore no BMF value could be calculated (Garcia, 2017). Based on the results of the read across study, a low uptake and bioaccumulation potential can be expected for the test substance.
Other indicators for limited bioconcentration:
Based on the MW and/or molecular size (represented by average maximum diameter or Dmax aver) of the individual constituents, the following bioaccumulation assessments can be concluded:
- Constituent 1(tri-functionalised BADGE) andconstituent 2 (di-functionalised BADGE): Considering their MW values of 1013.07 and 800.86 g/mol and Dmax values of 3.14 and 2.87 nm respectively, which exceeds the respective thresholds of 700 g/mol and 1.7 nm, both the constituents can be expected to have low uptake potential, which indicates possibly‘not vB’(BCF <5000);
- Constituent 3(mono-functionalised BADGE) andconstituent 6((HPA-SA)n): Considering their MW values of 688.73 and 442.42 g/mol, both the constituents can be expected to have relatively high uptake potential. However, given their Dmax values of 2.56 and 1.98 nm respectively, which exceeds the 1.7 nm threshold and log Kow values of 3.72 and 1.09, which is below the screening threshold of 4.5, indicates possibly‘not B and vB’(BCF <2000);
- Constituent 4(dimers): Considering its MW and Dmax values of 1259.37 g/mol and 3.94 nm respectively, which exceeds the respective thresholds of 1100 g/mol and 1.7 nm, it can be expected to have low uptake potential, indicating possibly‘not B and vB’(BCF <2000);
- Constituent 5(tripropylene glycol monoacrylate): Considering its MW and Dmax values of 130.14 g/mol and 1.02 nm respectively, the constituent can be expected to have relatively high uptake potential. However, given its log Kow values of 0.25, which is way below the screening threshold of 4.5, indicates possibly‘not B and vB’(BCF <2000).
Overall, based on the available weight of evidence from QSAR model based BCF predictions, read across BMF study (recommended for poorly water-soluble substances) together with the molecular descriptors-based assessments, the test substance can be considered to have a low bioaccumulation potential. Further, the more reliable predicted upper range BCF value of 12.56 L/kg wet-wt using Arnot-Gobas BAF-BCF methodology of BCFBAF program of EPI SuiteTM, has been considered further for hazard and risk assessment.
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