Registration Dossier
Registration Dossier
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EC number: 271-663-3 | CAS number: 68603-55-4
Environmental fate & pathways
Bioaccumulation: aquatic / sediment
Currently viewing:
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- 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 and 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
- Details on estimation of bioconcentration:
- The bioaccumulation potential of the test substance was estimated using the BCFBAF v 3.01 model of EPIWEB v 4.1. BCF values were calculated for the individual components using the following equation: Log BCF = 0.6598 log Kow - 0.333 + Correction. The final BCF was calculated on a weighted-average basis using the mole fractions of all individual components.
- Key result
- Value:
- ca. 45.66 other: L/kg w/w
- Basis:
- other: estimated from regression-based method
- Calculation basis:
- other: calculated based on estimated log Kow for individual components
- Remarks on result:
- other: Log BCF was 1.42
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated BCF was determined to be 45.66 L/kg wet weight (log BCF = 1.42).
- Executive summary:
The bioaccumulation potential (BCF) of the test substance, Amines, C12-14-alkyl, C6-10-alkyl phosphates, was estimated using the BCFBAF v3.01 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, BCF values were calculated for the individual components using the regression based equation (Log BCF = 0.6598 log Kow - 0.333 + Correction), followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the BCF estimation for the individual constituents. The estimated BCF of the individual constituents ranged from 1.88 to 475 L/kg wet weight (i.e., equivalent to log BCF ranging from 0.27 to 2.68), leading to a weighted average BCF value for the test substance at 45.66 L/kg wet weight (or log BCF 1.42) (US EPA, 2018). This range of BCF indicates low bioconcentration potential in aquatic organisms (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within of the applicability domain.
Reference
Results
Chemical names |
SMILES |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Estimated BCF (L/kg wet-wt) from BCFBAF v3.01) |
Estimated log BCF from BCFBAF v3.01) |
BCF of mole fraction (BCF x Xi) |
log BCF of mole fraction (log BCF x Xi) |
Domain evaluation |
dodecylamine |
CCCCCCCCCCCCN |
0.490037 |
27.3 |
1.44 |
13.38 |
0.70 |
ID - Molecular weight and partition coefficient |
hexyl dihydrogen phosphate |
CCCCCCOP(=O)(O)O |
0.003658 |
6.55 |
0.82 |
0.02 |
0.00 |
ID - Molecular weight and partition coefficient |
dihexyl hydrogen phosphate |
CCCCCCOP(=O)(O)OCCCCCC |
0.015385 |
1.88 |
0.27 |
0.03 |
0.00 |
ID - Molecular weight and partition coefficient |
2-ethylhexyl hexyl phosphate |
CCCCC(CC)COP(=O)(O)OCCCCCC |
0.14555 |
7.48 |
0.87 |
1.09 |
0.13 |
ID - Molecular weight and partition coefficient |
2-ethylhexyl dihydrogen phosphate |
CCCCC(CC)COP(=O)(O)O |
0.077494 |
26 |
1.41 |
2.01 |
0.11 |
ID - Molecular weight and partition coefficient |
bis(2-ethylhexyl) hydrogen phosphate |
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC |
0.234246 |
29.7 |
1.47 |
6.96 |
0.34 |
ID - Molecular weight and partition coefficient |
2-ethylhexyl 8-methylnonyl phosphate |
CCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C |
0.045907 |
475 |
2.68 |
21.81 |
0.12 |
ID - Molecular weight and partition coefficient |
Phosphoric acid, isodecyl ester |
CC(C)CCCCCCCOP(=O)(O)O |
0.003108 |
116 |
2.06 |
0.36 |
0.01 |
ID - Molecular weight and partition coefficient |
1.00 |
45.66 |
1.42 |
ID: in domain
Detailed results
| BCF | ||
| SMILES : CCCCCCCCCCCCN | ||
| CHEM : | ||
| MOL FOR: C12 H27 N1 | Domain evaluation | MW (Training set) |
| MOL WT : 185.36 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.44 (BCF = 27.3 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 2.53 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.96 (BAF = 903 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 4.76 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 4.76 | ||
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| Alkyl chains (8+ -CH2- groups) -1.374 | ||
| Estimated Log BCF = 1.436 (BCF = 27.27 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 amine [-NH2 or -NH-] | 0.4067 | 0.4067 | ||
| Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451 | ||
| Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | ||
| L Kow| * | Log Kow = 4.76 (KowWin estimate) | 0.3073 | 1.4641 | ||
| MolWt| * | Molecular Weight Parameter | | -0.4753 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.4037 | ||
| RESULT | Bio Half-Life (days) | | 2.533 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.2736 /day (10 gram fish) | ||
| kM (Rate Constant): 0.1539 /day (100 gram fish) | ||
| kM (Rate Constant): 0.08652 /day (1 kg fish) | ||
| kM (Rate Constant): 0.04865 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.948 (BCF = 886.2 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.956 (BAF = 902.8 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 3.021 (BCF = 1049 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.060 (BAF = 1149 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 3.034 (BCF = 1082 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.135 (BAF = 1364 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.712 (BCF = 5148 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 4.635 (BAF = 4.311e+004 L/kg wet-wt) | ||
| SMILES : CCCCCCOP(=O)(O)O | ||
| CHEM : | ||
| MOL FOR: C6 H15 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 182.16 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.82 (BCF = 6.55 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.0854 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 0.69 (BAF = 4.95 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 1.74 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 1.74 | ||
| 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 = 0.816 (BCF = 6.549 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 | Methyl [-CH3] | 0.2451 | 0.2451 | ||
| Frag | 5 | -CH2- [linear] | 0.0242 | 0.1209 | ||
| L Kow| * | Log Kow = 1.74 (KowWin estimate) | 0.3073 | 0.5353 | ||
| MolWt| * | Molecular Weight Parameter | | -0.4671 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -1.0687 | ||
| RESULT | Bio Half-Life (days) | | 0.08537 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 8.12 /day (10 gram fish) | ||
| kM (Rate Constant): 4.566 /day (100 gram fish) | ||
| kM (Rate Constant): 2.568 /day (1 kg fish) | ||
| kM (Rate Constant): 1.444 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 0.695 (BCF = 4.95 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.695 (BAF = 4.95 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 0.607 (BCF = 4.05 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 0.607 (BAF = 4.05 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 0.576 (BCF = 3.765 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 0.576 (BAF = 3.766 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 0.832 (BCF = 6.793 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 0.839 (BAF = 6.909 L/kg wet-wt) | ||
| SMILES : CCCCCCOP(=O)(O)OCCCCCC | ||
| CHEM : | ||
| MOL FOR: C12 H27 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 266.32 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.27 (BCF = 1.88 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.772 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.44 (BAF = 278 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 4.25 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 4.25 | ||
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| Phosphate ester -0.825 | ||
| Alkyl chains (8+ -CH2- groups) -1.374 | ||
| Estimated Log BCF = 0.274 (BCF = 1.88 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 | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| L Kow| * | Log Kow = 4.25 (KowWin estimate) | 0.3073 | 1.3072 | ||
| MolWt| * | Molecular Weight Parameter | | -0.6829 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -0.1125 | ||
| RESULT | Bio Half-Life (days) | | 0.7719 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.898 /day (10 gram fish) | ||
| kM (Rate Constant): 0.505 /day (100 gram fish) | ||
| kM (Rate Constant): 0.284 /day (1 kg fish) | ||
| kM (Rate Constant): 0.1597 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.444 (BCF = 277.9 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.444 (BAF = 278.1 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.515 (BCF = 327.7 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.520 (BAF = 330.8 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.528 (BCF = 337.7 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 2.548 (BAF = 353.1 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 3.256 (BCF = 1804 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.773 (BAF = 5930 L/kg wet-wt) | ||
| SMILES : CCCCC(CC)COP(=O)(O)OCCCCCC | ||
| CHEM : | ||
| MOL FOR: C14 H31 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 294.37 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 0.87 (BCF = 7.48 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 1.41 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 2.75 (BAF = 562 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 5.16 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 5.16 | ||
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| Phosphate ester -0.825 | ||
| Alkyl chains (8+ -CH2- groups) -1.374 | ||
| Estimated Log BCF = 0.874 (BCF = 7.476 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 | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 5.16 (KowWin estimate) | 0.3073 | 1.5865 | ||
| MolWt| * | Molecular Weight Parameter | | -0.7549 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.1488 | ||
| RESULT | Bio Half-Life (days) | | 1.409 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.4921 /day (10 gram fish) | ||
| kM (Rate Constant): 0.2767 /day (100 gram fish) | ||
| kM (Rate Constant): 0.1556 /day (1 kg fish) | ||
| kM (Rate Constant): 0.08751 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.743 (BCF = 553.5 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.750 (BAF = 561.8 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.864 (BCF = 731.7 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.919 (BAF = 830.7 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.898 (BCF = 791.5 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.073 (BAF = 1182 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 4.009 (BCF = 1.02e+004 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 5.296 (BAF = 1.978e+005 L/kg wet-wt) | ||
| SMILES : CCCCC(CC)COP(=O)(O)O | ||
| CHEM : | ||
| MOL FOR: C8 H19 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 210.21 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.42 (BCF = 26 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.156 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.42 (BAF = 26.3 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 2.65 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 2.65 | ||
| 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 = 1.416 (BCF = 26.05 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 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 2.65 (KowWin estimate) | 0.3073 | 0.8146 | ||
| MolWt| * | Molecular Weight Parameter | | -0.5391 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -0.8075 | ||
| RESULT | Bio Half-Life (days) | | 0.1558 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 4.45 /day (10 gram fish) | ||
| kM (Rate Constant): 2.502 /day (100 gram fish) | ||
| kM (Rate Constant): 1.407 /day (1 kg fish) | ||
| kM (Rate Constant): 0.7913 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.421 (BCF = 26.34 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.421 (BAF = 26.34 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 1.355 (BCF = 22.65 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 1.355 (BAF = 22.65 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 1.325 (BCF = 21.13 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 1.325 (BAF = 21.14 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 1.687 (BCF = 48.64 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.716 (BAF = 51.96 L/kg wet-wt) | ||
| SMILES : CCCCC(CC)COP(=O)(O)OCC(CC)CCCC | ||
| CHEM : | ||
| MOL FOR: C16 H35 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 322.43 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 1.47 (BCF = 29.7 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 2.57 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 3.07 (BAF = 1.16e+003 L/kg wet-wt) | ||
| Experimental BCF-kM Database Structure Match: | ||
| -------------------------------------------- | ||
| Name : Phosphoric acid, bis(2-ethylhexyl) ester | ||
| CAS Num : 000298-07-7 | ||
| Log BCF : 0.6393 (BCF = 4.36 L/kg wet-wt) | ||
| BCF Data : BCF Validation Set | ||
| Log Bio HL: --- | ||
| Bio Data : --- | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 6.07 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 6.07 | ||
| Equation Used to Make BCF estimate: | ||
| Log BCF = 0.6598 log Kow - 0.333 + Correction | ||
| Correction(s): Value | ||
| Phosphate ester -0.825 | ||
| Alkyl chains (8+ -CH2- groups) -1.374 | ||
| Estimated Log BCF = 1.473 (BCF = 29.73 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682 | ||
| Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419 | ||
| Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | ||
| L Kow| * | Log Kow = 6.07 (KowWin estimate) | 0.3073 | 1.8658 | ||
| MolWt| * | Molecular Weight Parameter | | -0.8268 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.4100 | ||
| RESULT | Bio Half-Life (days) | | 2.57 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.2697 /day (10 gram fish) | ||
| kM (Rate Constant): 0.1517 /day (100 gram fish) | ||
| kM (Rate Constant): 0.08528 /day (1 kg fish) | ||
| kM (Rate Constant): 0.04796 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.926 (BCF = 843.6 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.066 (BAF = 1164 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 3.062 (BCF = 1154 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 3.526 (BAF = 3358 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 3.103 (BCF = 1268 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 3.894 (BAF = 7832 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 4.322 (BCF = 2.099e+004 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 6.487 (BAF = 3.07e+006 L/kg wet-wt) | ||
| SMILES : CCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C | ||
| CHEM : | ||
| MOL FOR: C18 H39 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 350.48 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.68 (BCF = 475 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 4.51 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 3.70 (BAF = 5.02e+003 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 7.05 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 7.05 | ||
| Equation Used to Make BCF estimate: | ||
| Log BCF = -0.49 log Kow + 7.554 + Correction | ||
| Correction(s): Value | ||
| Phosphate ester -0.825 | ||
| Alkyl chains (8+ -CH2- groups) -0.596 | ||
| Estimated Log BCF = 2.677 (BCF = 475 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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | ||
| Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902 | ||
| Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | ||
| L Kow| * | Log Kow = 7.05 (KowWin estimate) | 0.3073 | 2.1677 | ||
| MolWt| * | Molecular Weight Parameter | | -0.8988 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | 0.6542 | ||
| RESULT | Bio Half-Life (days) | | 4.51 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 0.1537 /day (10 gram fish) | ||
| kM (Rate Constant): 0.08643 /day (100 gram fish) | ||
| kM (Rate Constant): 0.0486 /day (1 kg fish) | ||
| kM (Rate Constant): 0.02733 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 2.730 (BCF = 537 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 3.700 (BAF = 5015 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.870 (BCF = 742.1 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 4.284 (BAF = 1.924e+004 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.913 (BCF = 819.1 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 4.632 (BAF = 4.287e+004 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 4.049 (BCF = 1.12e+004 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 7.098 (BAF = 1.254e+007 L/kg wet-wt) | ||
| SMILES : CC(C)CCCCCCCOP(=O)(O)O | ||
| CHEM : | ||
| MOL FOR: C10 H23 O4 P1 | Domain evaluation | MW (Training set) |
| MOL WT : 238.27 | ID | 959.17 |
| --------------------------------- BCFBAF v3.01 -------------------------------- | ||
| Summary Results: | ||
| Log BCF (regression-based estimate): 2.06 (BCF = 116 L/kg wet-wt) | ||
| Biotransformation Half-Life (days) : 0.273 (normalized to 10 g fish) | ||
| Log BAF (Arnot-Gobas upper trophic): 1.96 (BAF = 92.1 L/kg wet-wt) | ||
| ============================= | ||
| BCF (Bioconcentration Factor): | ||
| ============================= | Domain evaluation | log Kow (Training set) |
| Log Kow (estimated) : 3.63 | ID | 11.26 |
| Log Kow (experimental): not available from database | ||
| Log Kow used by BCF estimates: 3.63 | ||
| 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 = 2.064 (BCF = 115.8 L/kg wet-wt) | ||
| =========================================================== | ||
| Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
| =========================================================== | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
| ------+-----+--------------------------------------------+---------+--------- | ||
| Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902 | ||
| Frag | 7 | -CH2- [linear] | 0.0242 | 0.1693 | ||
| Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | ||
| L Kow| * | Log Kow = 3.63 (KowWin estimate) | 0.3073 | 1.1165 | ||
| MolWt| * | Molecular Weight Parameter | | -0.6110 | ||
| Const| * | Equation Constant | | -1.5371 | ||
| ============+============================================+=========+========= | ||
| RESULT | LOG Bio Half-Life (days) | | -0.5633 | ||
| RESULT | Bio Half-Life (days) | | 0.2733 | ||
| NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
| ============+============================================+=========+========= | ||
| Biotransformation Rate Constant: | ||
| kM (Rate Constant): 2.536 /day (10 gram fish) | ||
| kM (Rate Constant): 1.426 /day (100 gram fish) | ||
| kM (Rate Constant): 0.802 /day (1 kg fish) | ||
| kM (Rate Constant): 0.451 /day (10 kg fish) | ||
| Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
| Estimated Log BCF (upper trophic) = 1.964 (BCF = 92.08 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 1.964 (BAF = 92.08 L/kg wet-wt) | ||
| Estimated Log BCF (mid trophic) = 2.013 (BCF = 103 L/kg wet-wt) | ||
| Estimated Log BAF (mid trophic) = 2.013 (BAF = 103.1 L/kg wet-wt) | ||
| Estimated Log BCF (lower trophic) = 2.017 (BCF = 104.1 L/kg wet-wt) | ||
| Estimated Log BAF (lower trophic) = 2.020 (BAF = 104.8 L/kg wet-wt) | ||
| Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
| Estimated Log BCF (upper trophic) = 2.656 (BCF = 453.1 L/kg wet-wt) | ||
| Estimated Log BAF (upper trophic) = 2.848 (BAF = 705.4 L/kg wet-wt) | ||
Description of key information
Using the BCFBAF v3.01 program (EPI Suite v4.11), the estimated BCF of the individual constituents ranged from 1.88 to 475 L/kg wet weight (i.e., equivalent to log BCF ranging from 0.27 to 2.68), leading to a weighted average BCF value for the test substance at 45.66 L/kg wet weight (or log BCF 1.42).
Key value for chemical safety assessment
- BCF (aquatic species):
- 45.66 L/kg ww
Additional information
The bioaccumulation potential (BCF) of the test substance, Amines, C12-14-alkyl, C6-10-alkyl phosphates, was estimated using the BCFBAF v3.01 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, BCF values were calculated for the individual components using the regression based equation (Log BCF = 0.6598 log Kow - 0.333 + Correction), followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the BCF estimation for the individual constituents. The estimated BCF of the individual constituents ranged from 1.88 to 475 L/kg wet weight (i.e., equivalent to log BCF ranging from 0.27 to 2.68), leading to a weighted average BCF value for the test substance at 45.66 L/kg wet weight (or log BCF 1.42) (US EPA, 2018). This range of BCF indicates low bioconcentration potential in aquatic organisms (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within of the applicability domain.
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