Registration Dossier
Registration Dossier
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EC number: 949-820-9 | CAS number: -
Environmental fate & pathways
Bioaccumulation: aquatic / sediment
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Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 a well-known and acknowledged tool. See below under ‘attached background material section’ for QMRF and QPRFincludig domain evaluation.
- Reason / purpose for cross-reference:
- reference to other study
- 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 ‘Squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions.
- Key result
- Type:
- other: BCF - regression-based equation for non-ionic constituents
- Value:
- ca. 3.16 - ca. 2 030 other: L/kg wet-wt
- Basis:
- whole body w.w.
- Remarks on result:
- other: Corresponding Log BCF: 0.50 to 3.31
- Key result
- Type:
- other: BCF- regression-based equation for ionic constituents
- Value:
- ca. 18.1 - ca. 671 other: L/kg ww
- Basis:
- whole body w.w.
- Remarks on result:
- other: Corresponding Log BCF: 1.26 to 2.83
- Key result
- Type:
- other: BCF - Arnot-Gobas BAF-BCF method for non-ionic constituents
- Value:
- ca. 0.893 - ca. 681.8 other: L/Kg wet wt)
- Basis:
- whole body w.w.
- Remarks on result:
- other: Corresponding Log BCF: -0.05 to 2.83
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the regression and/or Arnot-Gobas BAF-BCF-based equations from BCFBAF v.3.02 program of EPI SuiteTM, the predicted BCF values for the individual constituents of the test substance ranged from 0.893 to 681.8 L/kg ww; indicating an overall low bioaccumulation potential.
- Executive summary:
The bioconcentration factor (BCF) value for the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTMv4.11). Since the test substance is a UVCB, constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions. Using the regression-based equations, the BCF values for the non-ionic and ionic constituents were predicted to range from 3.16 to 2030 L/kg ww and 18.1 to 671 L/kg ww respectively. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for the non-ionic constituents was predicted to range from 0.893 to 681.8 L/kg ww (US EPA, 2019). Therefore, considering that the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value for the non-ionic constituents has been taken into consideration from this model. Therefore, the BCF value for the overall test substance is predicted to range from 0.893 to 681.8 L/kg ww, indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW domain criteria, however one constituent for structural fragment and 5 out 15 constituents, did not meet the log Kow descriptor criteria as defined in the BCFBAF user guide of EPISuite. Therefore, overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTMis considered to be reliable with moderate confidence. Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Reason / purpose for cross-reference:
- data waiving: supporting information
Referenceopen allclose all
Results:
Table 1: BCF predictions - regression based equation
Category name of constituents |
Constituent name* |
BCF (regression based) |
Log BCF (regression based) |
Results - Domain evaluation (Regression-based equation) |
Glycerides, vegetable-oil |
Trioctanoin |
281 |
2.45 |
ID - MW and Log Kow |
Tristearin |
3.16 |
0.50 |
ID - MW, OD - Log Kow |
|
Triolein |
3.16 |
0.50 |
ID - MW, OD - Log Kow |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate |
288 |
2.46 |
ID - MW and Log Kow |
Glycerol monolaurate |
123 |
2.09 |
ID - MW and Log Kow |
|
Fatty acids, vegetable-oil |
Lauric acid |
249 |
2.40 |
NA (Experimental value) |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
72 |
1.86 |
ID - MW and Log Kow |
Methyl stearate |
735 |
2.87 |
ID - MW and Log Kow |
|
Methyl oleate |
2030 |
3.31 |
ID - MW and Log Kow |
|
Squalene |
Squalene |
4.31 |
0.63 |
ID - MW, OD - Log Kow |
Vitamin E |
alpha-tocopherol |
18.1 |
1.26 |
ID - MW, OD - Log Kow |
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols) |
beta-sitosterol (as sterol) |
671 |
2.83 |
ID - MW and Log Kow |
beta-sitosterol (as sterol ester) |
671 |
2.83 |
ID - MW and Log Kow |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
3.16 |
0.50 |
ID - MW, OD - Log Kow |
Heptane |
Heptane |
552 |
2.74 |
ID - MW and Log Kow |
Table 2: BCF predictions - Arnot-Gobas methodology
Category name of constituents |
Constituent name* |
BCF (Arnot-Gobas methodology based) |
Log BCF (Arnot-Gobas methodology based) |
Results - Domain evaluation (Arnot-Gobas methodology) |
Glycerides, vegetable-oil |
Trioctanoin |
0.9996 |
0.00 |
ID - MW and Log Kow |
Tristearin |
0.893 |
-0.05 |
ID - MW, OD - Log Kow |
|
Triolein |
0.893 |
-0.05 |
ID - MW, OD - Log Kow |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate |
# |
# |
# |
Glycerol monolaurate |
# |
# |
# |
|
Fatty acids, vegetable-oil |
Lauric acid |
# |
# |
# |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
34.47 |
1.54 |
ID - MW and Log Kow |
Methyl stearate |
23.29 |
1.37 |
ID - MW and Log Kow |
|
Methyl oleate |
117.8 |
2.07 |
ID - MW and Log Kow |
|
Squalene |
Squalene |
0.899 |
-0.05 |
ID - MW, OD - Log Kow |
Vitamin E |
alpha-tocopherol |
# |
# |
# |
Plant sterols and plant sterol esters (which will hydrolyse to plant sterols) |
beta-sitosterol (as sterol) |
# |
# |
# |
beta-sitosterol (as sterol ester) |
# |
# |
# |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
0.8945 |
-0.05 |
ID - MW, OD - Log Kow |
Heptane |
Heptane |
681.8 |
2.83 |
ID - MW and Log Kow |
ID: in domain, OD – out domain, MW – molecular weight, Log Kow – partition coefficient, NA–Not applicable
* Representative structures for each category of constituents has been considered for the QSAR modelling
# No predictions using Arnot-Gobas methodology was made for the ionic constituents.
| BCF (Bioconcentration Factor) | ||
| SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | ||
| CHEM : | ||
| MOL FOR: C27 H50 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 470.70 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.45 (BCF = 281 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.0857 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.00 (BAF = 1 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.20 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 9.20 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 2.448 (BCF = 280.6 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | ||
| Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816 | ||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
| Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 9.20 (KowWin estimate) | 0.3073 | 2.8284 | ||
| MolWt| * | Molecular Weight Parameter | | -1.2070 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -1.0671 | ||
| RESULT | Bio Half-Life (days) | | 0.08569 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 8.089 /day (10 gram fish) | ||
| kM (Rate Constant): 4.549 /day (100 gram fish) | ||
| kM (Rate Constant): 2.558 /day (1 kg fish) | ||
| kM (Rate Constant): 1.438 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.000 (BCF = 0.9996 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.001 (BAF = 1.001 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.033 (BCF = 1.078 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.150 (BAF = 1.412 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.042 (BCF = 1.102 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.814 (BAF = 6.521 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.680 (BCF = 478.2 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.374 (BAF = 2.367e+006 L/kg wet-wt) | ||
| SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC | ||
| CCCCC | ||
| CHEM : | ||
| MOL FOR: C57 H110 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 891.51 | 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) : 1.28e+003 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 23.94 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 23.94 | OD | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Minimum Log BCF of 0.50 applied when Log Kow > 7 | ||
| 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 | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | ||
| Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816 | ||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
| Frag | 50 | -CH2- [linear] | 0.0242 | 1.2094 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 23.94 (KowWin estimate) | 0.3073 | 7.3565 | ||
| MolWt| * | Molecular Weight Parameter | | -2.2861 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 3.1075 | ||
| RESULT | Bio Half-Life (days) | | 1281 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.0005411 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0003043 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0001711 /day (1 kg fish) | ||
| kM (Rate Constant): 9.623e-005 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.9315 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt) | ||
| SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C | ||
| CCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C57 H104 O6 | Domain evaluation | MW (Training set) |
| MOL WT : 885.46 | 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) : 2.36e+003 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 23.29 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 23.29 | OD | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Minimum Log BCF of 0.50 applied when Log Kow > 7 | ||
| 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 | 3 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.1024 | ||
| Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816 | ||
| Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
| Frag | 44 | -CH2- [linear] | 0.0242 | 1.0642 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 23.29 (KowWin estimate) | 0.3073 | 7.1582 | ||
| MolWt| * | Molecular Weight Parameter | | -2.2706 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 3.3727 | ||
| RESULT | Bio Half-Life (days) | | 2359 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.0002938 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0001652 /day (100 gram fish) | ||
| kM (Rate Constant): 9.291e-005 /day (1 kg fish) | ||
| kM (Rate Constant): 5.225e-005 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.9315 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC | ||
| CHEM : | ||
| MOL FOR: C27 H52 O5 | Domain evaluation | MW (Training set) |
| MOL WT : 456.71 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.46 (BCF = 288 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.269 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.11 (BAF = 1.3 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.18 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 9.18 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 2.459 (BCF = 288.1 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 | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | ||
| Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 22 | -CH2- [linear] | 0.0242 | 0.5321 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 9.18 (KowWin estimate) | 0.3073 | 2.8213 | ||
| MolWt| * | Molecular Weight Parameter | | -1.1712 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -0.5702 | ||
| RESULT | Bio Half-Life (days) | | 0.269 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 2.577 /day (10 gram fish) | ||
| kM (Rate Constant): 1.449 /day (100 gram fish) | ||
| kM (Rate Constant): 0.8148 /day (1 kg fish) | ||
| kM (Rate Constant): 0.4582 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.095 (BCF = 1.246 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.114 (BAF = 1.301 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.151 (BCF = 1.416 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.687 (BAF = 4.865 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.169 (BCF = 1.475 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.520 (BAF = 33.12 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.700 (BCF = 501.6 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.394 (BAF = 2.48e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)CO | ||
| CHEM : | ||
| MOL FOR: C15 H30 O4 | Domain evaluation | MW (Training set) |
| MOL WT : 274.40 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.09 (BCF = 123 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.0241 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.03 (BAF = 10.8 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 3.67 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 3.67 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 2.088 (BCF = 122.5 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231 | ||
| Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||
| Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | ||
| Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 3.67 (KowWin estimate) | 0.3073 | 1.1278 | ||
| MolWt| * | Molecular Weight Parameter | | -0.7037 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -1.6183 | ||
| RESULT | Bio Half-Life (days) | | 0.02408 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 28.78 /day (10 gram fish) | ||
| kM (Rate Constant): 16.19 /day (100 gram fish) | ||
| kM (Rate Constant): 9.102 /day (1 kg fish) | ||
| kM (Rate Constant): 5.118 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.032 (BCF = 10.77 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.032 (BAF = 10.77 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.152 (BCF = 14.21 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.152 (BAF = 14.21 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.188 (BCF = 15.42 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.189 (BAF = 15.45 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.693 (BCF = 492.7 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.898 (BAF = 790.9 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCC(=O)O | ||
| CHEM : | ||
| MOL FOR: C12 H24 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 200.32 | 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) : 1.84 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.81 (BAF = 649 L/kg wet-wt) | ||
| Experimental BCF-kM Database Structure Match: | ||
| -------------------------------------------- | ||
| Name : Dodecanoic acid, Sodium salt | ||
| CAS Num : 000629-25-4 | ||
| Log BCF : 2.3962 (BCF = 249 L/kg wet-wt) | ||
| BCF Data : BCF Ionic Training Set | ||
| Log Bio HL: --- | ||
| Bio Data : --- | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 5.00 | ||
| Log Kow (experimental): 4.60 | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 4.60 | ID | 11.26 |
| 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 | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | ||
| Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| L Kow| * | Log Kow = 4.60 (experimental ) | 0.3073 | 1.4138 | ||
| MolWt| * | Molecular Weight Parameter | | -0.5137 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.2644 | ||
| RESULT | Bio Half-Life (days) | | 1.838 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.3771 /day (10 gram fish) | ||
| kM (Rate Constant): 0.212 /day (100 gram fish) | ||
| kM (Rate Constant): 0.1192 /day (1 kg fish) | ||
| kM (Rate Constant): 0.06705 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.809 (BCF = 644.8 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.812 (BAF = 649.3 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.879 (BCF = 756.3 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.899 (BAF = 792.8 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.891 (BCF = 777.4 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 2.953 (BAF = 897.3 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.572 (BCF = 3734 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.355 (BAF = 2.265e+004 L/kg wet-wt) | ||
| SMILES : CCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C9 H18 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 158.24 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.86 (BCF = 72 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.0969 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.54 (BAF = 34.5 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 3.32 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 3.32 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 1.857 (BCF = 72 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451 | ||
| L Kow| * | Log Kow = 3.32 (KowWin estimate) | 0.3073 | 1.0203 | ||
| MolWt| * | Molecular Weight Parameter | | -0.4058 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -1.0136 | ||
| RESULT | Bio Half-Life (days) | | 0.09691 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 7.153 /day (10 gram fish) | ||
| kM (Rate Constant): 4.022 /day (100 gram fish) | ||
| kM (Rate Constant): 2.262 /day (1 kg fish) | ||
| kM (Rate Constant): 1.272 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.537 (BCF = 34.47 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.537 (BAF = 34.47 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.605 (BCF = 40.29 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.605 (BAF = 40.29 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.617 (BCF = 41.4 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.618 (BAF = 41.48 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.348 (BCF = 222.6 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.454 (BAF = 284.2 L/kg wet-wt) | ||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C19 H38 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 298.51 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.87 (BCF = 735 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 2.6 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.45 (BAF = 281 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 8.23 | ||
| Log Kow (experimental): 8.35 | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 8.35 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 2.866 (BCF = 734.5 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 16 | -CH2- [linear] | 0.0242 | 0.3870 | ||
| L Kow| * | Log Kow = 8.35 (experimental ) | 0.3073 | 2.5663 | ||
| MolWt| * | Molecular Weight Parameter | | -0.7655 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.4145 | ||
| RESULT | Bio Half-Life (days) | | 2.597 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.2669 /day (10 gram fish) | ||
| kM (Rate Constant): 0.1501 /day (100 gram fish) | ||
| kM (Rate Constant): 0.08439 /day (1 kg fish) | ||
| kM (Rate Constant): 0.04745 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.367 (BCF = 23.29 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.449 (BAF = 280.9 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.502 (BCF = 31.74 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.255 (BAF = 1797 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.543 (BCF = 34.92 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.723 (BAF = 5286 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.338 (BCF = 2178 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.973 (BAF = 9.391e+006 L/kg wet-wt) | ||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC | ||
| CHEM : | ||
| MOL FOR: C19 H36 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 296.50 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 3.31 (BCF = 2.03e+003 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.96 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.70 (BAF = 501 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 8.02 | ||
| Log Kow (experimental): 7.45 | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 7.45 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 3.307 (BCF = 2028 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386 | ||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977 | ||
| Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 7.45 (experimental ) | 0.3073 | 2.2897 | ||
| MolWt| * | Molecular Weight Parameter | | -0.7603 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.2924 | ||
| RESULT | Bio Half-Life (days) | | 1.961 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.3535 /day (10 gram fish) | ||
| kM (Rate Constant): 0.1988 /day (100 gram fish) | ||
| kM (Rate Constant): 0.1118 /day (1 kg fish) | ||
| kM (Rate Constant): 0.06286 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.071 (BCF = 117.8 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.700 (BAF = 500.6 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.209 (BCF = 161.9 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.555 (BAF = 3593 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.252 (BCF = 178.5 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.076 (BAF = 1.19e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.836 (BCF = 6858 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 7.159 (BAF = 1.441e+007 L/kg wet-wt) | ||
| SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C | ||
| CHEM : | ||
| MOL FOR: C30 H50 | Domain evaluation | MW (Training set) |
| MOL WT : 410.73 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.63 (BCF = 4.31 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 3.51e+004 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.52 (BAF = 33.1 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 14.12 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 14.12 | OD | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 0.634 (BCF = 4.309 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 8 | Methyl [-CH3] | 0.2451 | 1.9608 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931 | ||
| Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 14.12 (KowWin estimate) | 0.3073 | 4.3402 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0533 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 4.5456 | ||
| RESULT | Bio Half-Life (days) | |3.513e+004 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 1.973e-005 /day (10 gram fish) | ||
| kM (Rate Constant): 1.11e-005 /day (100 gram fish) | ||
| kM (Rate Constant): 6.24e-006 /day (1 kg fish) | ||
| kM (Rate Constant): 3.509e-006 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.8994 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.520 (BAF = 33.11 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.026 (BCF = 0.9412 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.172 (BAF = 14.85 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.022 (BCF = 0.9512 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.911 (BAF = 8.156 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.8994 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.526 (BAF = 33.59 L/kg wet-wt) | ||
| SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2 | ||
| CHEM : | ||
| MOL FOR: C28 H48 O2 | Domain evaluation | MW (Training set) |
| MOL WT : 416.69 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.26 (BCF = 18.1 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 28.4 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.95 (BAF = 89 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 11.63 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 11.63 | OD | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 1.258 (BCF = 18.12 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Aromatic alcohol [-OH] | -0.4727 | -0.4727 | ||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | ||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.0694 | ||
| Frag | 3 | Alkyl substituent on aromatic ring | 0.1781 | 0.5342 | ||
| Frag | 2 | Aromatic-CH3 | -0.0872 | -0.1743 | ||
| Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | ||
| Frag | 1 | Aromatic-H | 0.2664 | 0.2664 | ||
| Frag | 5 | Methyl [-CH3] | 0.2451 | 1.2255 | ||
| Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177 | ||
| Frag | 3 | -CH- [linear] | -0.1912 | -0.5737 | ||
| Frag | 1 | -CH2- [cyclic] | 0.0963 | 0.0963 | ||
| Frag | 1 | Number of fused acyclic rings | 0.6477 | 0.6477 | ||
| Frag | 1 | Number of fused 6-carbon aromatic rings | -0.5779 | -0.5779 | ||
| L Kow| * | Log Kow = 11.63 (KowWin estimate) | 0.3073 | 3.5748 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0685 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 1.4540 | ||
| RESULT | Bio Half-Life (days) | | 28.44 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.02437 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0137 /day (100 gram fish) | ||
| kM (Rate Constant): 0.007707 /day (1 kg fish) | ||
| kM (Rate Constant): 0.004334 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.007 (BCF = 1.017 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.949 (BAF = 89 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.043 (BCF = 1.103 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.942 (BAF = 87.51 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.053 (BCF = 1.13 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.939 (BAF = 86.85 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.459 (BCF = 2.881 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.004 (BAF = 1.01e+004 L/kg wet-wt) | ||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | ||
| CHEM : | ||
| MOL FOR: C29 H50 O1 | Domain evaluation | MW (Training set) |
| MOL WT : 414.72 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.83 (BCF = 671 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 295 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.46 (BAF = 2.87e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.65 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 9.65 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 2.827 (BCF = 671.2 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 | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | ||
| Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706 | ||
| Frag | 3 | -CH2- [linear] | 0.0242 | 0.0726 | ||
| Frag | 3 | -CH- [linear] | -0.1912 | -0.5737 | ||
| Frag | 8 | -CH2- [cyclic] | 0.0963 | 0.7700 | ||
| Frag | 5 | -CH - [cyclic] | 0.0126 | 0.0630 | ||
| Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.0988 | ||
| Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 4 | Number of fused acyclic rings | 0.6477 | 2.5907 | ||
| Frag | 1 | Four or more fused cyclic rings | -1.7279 | -1.7279 | ||
| Frag | 2 | Polycyclic -CH3 (4 fused rings or more) | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 9.65 (KowWin estimate) | 0.3073 | 2.9650 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0635 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.4702 | ||
| RESULT | Bio Half-Life (days) | | 295.3 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.002347 /day (10 gram fish) | ||
| kM (Rate Constant): 0.00132 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0007423 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0004174 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.891 (BCF = 77.82 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.458 (BAF = 2.873e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.047 (BCF = 111.4 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.126 (BAF = 1.336e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.095 (BCF = 124.3 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.882 (BAF = 7.614e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.266 (BCF = 184.7 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.967 (BAF = 9.261e+005 L/kg wet-wt) | ||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | ||
| CHEM : | ||
| MOL FOR: C29 H50 O1 | Domain evaluation | MW (Training set) |
| MOL WT : 414.72 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.83 (BCF = 671 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 295 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 5.46 (BAF = 2.87e+005 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 9.65 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 9.65 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 2.827 (BCF = 671.2 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 | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | ||
| Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706 | ||
| Frag | 3 | -CH2- [linear] | 0.0242 | 0.0726 | ||
| Frag | 3 | -CH- [linear] | -0.1912 | -0.5737 | ||
| Frag | 8 | -CH2- [cyclic] | 0.0963 | 0.7700 | ||
| Frag | 5 | -CH - [cyclic] | 0.0126 | 0.0630 | ||
| Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.0988 | ||
| Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000 | ||
| Frag | 4 | Number of fused acyclic rings | 0.6477 | 2.5907 | ||
| Frag | 1 | Four or more fused cyclic rings | -1.7279 | -1.7279 | ||
| Frag | 2 | Polycyclic -CH3 (4 fused rings or more) | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 9.65 (KowWin estimate) | 0.3073 | 2.9650 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0635 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 2.4702 | ||
| RESULT | Bio Half-Life (days) | | 295.3 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.002347 /day (10 gram fish) | ||
| kM (Rate Constant): 0.00132 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0007423 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0004174 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.891 (BCF = 77.82 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.458 (BAF = 2.873e+005 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.047 (BCF = 111.4 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 5.126 (BAF = 1.336e+005 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.095 (BCF = 124.3 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.882 (BAF = 7.614e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.266 (BCF = 184.7 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.967 (BAF = 9.261e+005 L/kg wet-wt) | ||
| SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | ||
| CHEM : | ||
| MOL FOR: C30 H62 | Domain evaluation | MW (Training set) |
| MOL WT : 422.83 | 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) : 1.19e+003 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.89 (BAF = 7.74 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 14.63 | ||
| Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 14.63 | OD | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Minimum Log BCF of 0.50 applied when Log Kow > 7 | ||
| 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 | 8 | Methyl [-CH3] | 0.2451 | 1.9608 | ||
| Frag | 16 | -CH2- [linear] | 0.0242 | 0.3870 | ||
| Frag | 6 | -CH- [linear] | -0.1912 | -1.1474 | ||
| L Kow| * | Log Kow = 14.63 (KowWin estimate) | 0.3073 | 4.4975 | ||
| MolWt| * | Molecular Weight Parameter | | -1.0843 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 3.0766 | ||
| RESULT | Bio Half-Life (days) | | 1193 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.0005811 /day (10 gram fish) | ||
| kM (Rate Constant): 0.0003268 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0001838 /day (1 kg fish) | ||
| kM (Rate Constant): 0.0001033 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8945 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.889 (BAF = 7.742 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = -0.030 (BCF = 0.9337 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.592 (BAF = 3.909 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9426 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.401 (BAF = 2.516 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.895 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.040 (BAF = 10.95 L/kg wet-wt) | ||
| SMILES : CCCCCCC | ||
| CHEM : | ||
| MOL FOR: C7 H16 | Domain evaluation | MW (Training set) |
| MOL WT : 100.21 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.74 (BCF = 552 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.92 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.84 (BAF = 688 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | ||
| Log Kow (estimated) : 3.78 | ||
| Log Kow (experimental): 4.66 | Domain evaluation | log Kow (Training set) |
| Log Kow used by BCF estimates: 4.66 | ID | 11.26 |
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| No Applicable Correction Factors | ||
| Estimated Log BCF = 2.742 (BCF = 551.7 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 5 | -CH2- [linear] | 0.0242 | 0.1209 | ||
| Frag | 1 | N-Alkane (linear) ... < C22 | 0.0000 | 0.0000 | ||
| L Kow| * | Log Kow = 4.66 (experimental ) | 0.3073 | 1.4322 | ||
| MolWt| * | Molecular Weight Parameter | | -0.2570 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.2835 | ||
| RESULT | Bio Half-Life (days) | | 1.921 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.3609 /day (10 gram fish) | ||
| kM (Rate Constant): 0.2029 /day (100 gram fish) | ||
| kM (Rate Constant): 0.1141 /day (1 kg fish) | ||
| kM (Rate Constant): 0.06418 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.834 (BCF = 681.8 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.837 (BAF = 687.7 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.908 (BCF = 809.2 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.932 (BAF = 856 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.922 (BCF = 835.6 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 2.994 (BAF = 986.7 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.624 (BCF = 4209 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.458 (BAF = 2.868e+004 L/kg wet-wt) | ||
Description of key information
Using the regression and/or Arnot-Gobas BAF-BCF-based equations from BCFBAF v.3.02 program of EPI SuiteTM, the predicted BCF values for the individual constituents of the test substance ranged from 0.893 to 681.8 L/kg ww; indicating an overall low bioaccumulation potential. Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.
Key value for chemical safety assessment
- BCF (aquatic species):
- 681.8 L/kg ww
Additional information
The bioconcentration factor (BCF) value for the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions. Using the regression-based equations, the BCF values for the non-ionic and ionic constituents were predicted to range from 3.16 to 2030 L/kg ww and 18.1 to 671 L/kg ww respectively. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for the non-ionic constituents was predicted to range from 0.893 to 681.8 L/kg ww (US EPA, 2019). Therefore, considering that the BCF predictions for the non-ionic constituents from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value from this model has been taken into consideration. Therefore, the BCF value for the overall test substance is predicted to range from 0.893 to 681.8 L/kg ww, indicating a low bioaccumulation potential. On comparing for domain criteria, all constituents were found to meet the MW domain criteria, however one constituent for structural fragment and 5 out 15 constituents, did not meet the criteria as defined in the BCFBAF user guide of EPISuite. Therefore, Overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTM can be considered to be reliable with moderate confidence.
Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.
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