Registration Dossier
Registration Dossier
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EC number: 701-373-9 | CAS number: -
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, 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 QPRF including domain evaluation. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
- Details on estimation of bioconcentration:
- Since the test substance is a UVCB, 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 as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
- Key result
- Type:
- other: BCF - weighted average value estimated from Arnot-Gobas method
- Value:
- 22.86 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculated based on estimated log Kow for individual components (including biotransformation rate estimates)
- Remarks on result:
- other: Log BCF = 1.36
- Key result
- Type:
- other: BCF - weighted average value estimated from regression-based method
- Value:
- 171.34 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculated based on estimated log Kow for individual components
- Remarks on result:
- other: Log BCF= 2.23
- Details on results:
- Identity, SMILES and representative structures of the major constituents of the substance are given below. These are used as inputs for the modelling.
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)CO)cc1
CHEM : Mono-functionalised BADGE with acrylic acid
MOL FOR: C24 H30 O7
MOL WT : 430.50
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.32 (BCF = 20.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0438 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.17 (BAF = 14.7 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.89
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.89
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Estimated Log BCF = 1.318 (BCF = 20.8 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | -0.0616 | -0.1847
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388
Frag | 8 | Aromatic-H | 0.2664 | 2.1310
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 2.89 (KowWin estimate) | 0.3073 | 0.8882
MolWt| * | Molecular Weight Parameter | | -1.1040
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.3586
RESULT | Bio Half-Life (days) | | 0.04379
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 15.83 /day (10 gram fish)
kM (Rate Constant): 8.901 /day (100 gram fish)
kM (Rate Constant): 5.006 /day (1 kg fish)
kM (Rate Constant): 2.815 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.168 (BCF = 14.72 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.168 (BAF = 14.72 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.228 (BCF = 16.89 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.228 (BAF = 16.89 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.237 (BCF = 17.24 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.237 (BAF = 17.25 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.923 (BCF = 83.68 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.968 (BAF = 92.89 L/kg wet-wt)
SMILES : c1(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COC(=O)CCCCCCCCCCC)c
c4)cc3)cc2)ccc(OCC(O)CO)cc1
CHEM : Mono-functionalised BADGE with lauric acid
MOL FOR: C51 H70 O10
MOL WT : 843.12
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.40 (BCF = 25 L/kg wet-wt)
Biotransformation Half-Life (days) : 23.4 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.57 (BAF = 369 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 10.82
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 10.82
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 1.399 (BCF = 25.05 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 | 4 | Aliphatic alcohol [-OH] | -0.0616 | -0.2462
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969
Frag | 4 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.2776
Frag | 16 | Aromatic-H | 0.2664 | 4.2620
Frag | 5 | Methyl [-CH3] | 0.2451 | 1.2255
Frag | 16 | -CH2- [linear] | 0.0242 | 0.3870
Frag | 3 | -CH- [linear] | -0.1912 | -0.5737
Frag | 4 | Benzene | -0.4277 | -1.7109
L Kow| * | Log Kow = 10.82 (KowWin estimate) | 0.3073 | 3.3263
MolWt| * | Molecular Weight Parameter | | -2.1620
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.3701
RESULT | Bio Half-Life (days) | | 23.45
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.02956 /day (10 gram fish)
kM (Rate Constant): 0.01662 /day (100 gram fish)
kM (Rate Constant): 0.009348 /day (1 kg fish)
kM (Rate Constant): 0.005257 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.193 (BCF = 1.558 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.567 (BAF = 368.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.267 (BCF = 1.85 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.611 (BAF = 408.4 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.291 (BCF = 1.955 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.641 (BAF = 437.4 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.135 (BCF = 13.65 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.812 (BAF = 6.483e+004 L/kg wet-wt)
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)COC(=O)C=C)cc1
CHEM : Di-functionalised BADGE with acrylic acid
MOL FOR: C27 H32 O8
MOL WT : 484.55
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.95 (BCF = 89.5 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0249 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.05 (BAF = 11.2 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.85
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.85
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Estimated Log BCF = 1.952 (BCF = 89.46 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388
Frag | 8 | Aromatic-H | 0.2664 | 2.1310
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.5931
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 3.85 (KowWin estimate) | 0.3073 | 1.1833
MolWt| * | Molecular Weight Parameter | | -1.2425
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.6046
RESULT | Bio Half-Life (days) | | 0.02486
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 27.89 /day (10 gram fish)
kM (Rate Constant): 15.68 /day (100 gram fish)
kM (Rate Constant): 8.819 /day (1 kg fish)
kM (Rate Constant): 4.959 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.050 (BCF = 11.22 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.050 (BAF = 11.22 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.173 (BCF = 14.9 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.173 (BAF = 14.91 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.210 (BCF = 16.23 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.212 (BAF = 16.28 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.869 (BCF = 739.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.150 (BAF = 1414 L/kg wet-wt)
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(O)COC(=O)CCCCCCCCCCC)cc1
CHEM : Di-functionalised BADGE with lauric acid and acrylic acid
MOL FOR: C36 H52 O8
MOL WT : 612.81
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.58 (BCF = 383 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.491 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.80 (BAF = 6.37 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 8.41
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.41
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 2.583 (BCF = 382.7 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 | Aliphatic alcohol [-OH] | -0.0616 | -0.1231
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388
Frag | 8 | Aromatic-H | 0.2664 | 2.1310
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 14 | -CH2- [linear] | 0.0242 | 0.3386
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 8.41 (KowWin estimate) | 0.3073 | 2.5836
MolWt| * | Molecular Weight Parameter | | -1.5715
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.3086
RESULT | Bio Half-Life (days) | | 0.4914
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 1.411 /day (10 gram fish)
kM (Rate Constant): 0.7932 /day (100 gram fish)
kM (Rate Constant): 0.4461 /day (1 kg fish)
kM (Rate Constant): 0.2508 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.668 (BCF = 4.656 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.804 (BAF = 6.375 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.785 (BCF = 6.102 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.816 (BAF = 65.46 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.822 (BCF = 6.642 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.613 (BAF = 409.9 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.302 (BCF = 2006 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.945 (BAF = 8.81e+006 L/kg wet-wt)
SMILES : c1(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)ccc(OCC(COC(=O)CCCCCCCCCCC)OC(=O
)CCCCCCCCCCC)cc1
CHEM : Tri-functionalised BADGE with mixed functional groups with lauric aci
d and acrylic acid
MOL FOR: C48 H74 O9
MOL WT : 795.12
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 5.49 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.9 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 13.92
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 13.92
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
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 | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616
Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 2 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.1388
Frag | 8 | Aromatic-H | 0.2664 | 2.1310
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 24 | -CH2- [linear] | 0.0242 | 0.5805
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.2965
Frag | 3 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 13.92 (KowWin estimate) | 0.3073 | 4.2771
MolWt| * | Molecular Weight Parameter | | -2.0389
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.7395
RESULT | Bio Half-Life (days) | | 5.489
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.1263 /day (10 gram fish)
kM (Rate Constant): 0.07101 /day (100 gram fish)
kM (Rate Constant): 0.03993 /day (1 kg fish)
kM (Rate Constant): 0.02246 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.046 (BAF = 0.9002 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9317 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.020 (BAF = 0.9561 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9404 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.004 (BAF = 0.9908 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.044 (BCF = 0.9033 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.727 (BAF = 53.35 L/kg wet-wt)
SMILES : c1(C(C)(C)c2c(OCC(O)COC(=O)C=C)ccc(C(C)(C)c3ccc(OCC(O)COC(=O)C=C)cc3)
c2)ccc(OCC(O)COC(=O)C=C)cc1
CHEM : Tri-functionalised BADGE with acrylic acid
MOL FOR: C42 H50 O12
MOL WT : 746.86
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 3.29 (BCF = 1.96e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0149 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.04 (BAF = 11.1 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 5.88
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.88
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Aromatic ring-CH-OH -0.256
Estimated Log BCF = 3.291 (BCF = 1956 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | -0.0616 | -0.1847
Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969
Frag | 3 | Aromatic ether [-O-aromatic carbon] | -0.0694 | -0.2082
Frag | 11 | Aromatic-H | 0.2664 | 2.9302
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451
Frag | 3 | -CH- [linear] | -0.1912 | -0.5737
Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.8896
Frag | 9 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 3 | Benzene | -0.4277 | -1.2832
L Kow| * | Log Kow = 5.88 (KowWin estimate) | 0.3073 | 1.8073
MolWt| * | Molecular Weight Parameter | | -1.9152
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.8278
RESULT | Bio Half-Life (days) | | 0.01487
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 25 /day (10 gram fish) **
kM (Rate Constant): 14.06 /day (100 gram fish) **
kM (Rate Constant): 7.906 /day (1 kg fish) **
kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.045 (BCF = 11.09 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.045 (BAF = 11.09 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.174 (BCF = 14.94 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.180 (BAF = 15.14 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.214 (BCF = 16.38 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.343 (BAF = 22.02 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.305 (BCF = 2.016e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.286 (BAF = 1.93e+006 L/kg wet-wt)
- Conclusions:
- The BCF value for the overall test substance is predicted to range from 0.9 to 369 L/kg ww.
- Executive summary:
The bioaccumulation factor (BCF) of the test substance 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 with similar constituents varying mainly in carbon chain lengths, the BCF values were estimated for the individual components 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 value estimation for the individual constituents. The BCF range for the constituents of test substance were from 3.16 to 1960 L/kg ww with the weighted average BCF value of 171.34 L/kg ww using regression-based method and from 0.9 to 369 L/kg ww with the weighted average BCF value of 22.86 L/kg ww using Arnot Gobas method. 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 for the risk assessment. Therefore, the BCF value for the overall test substance is predicted to range from 0.9 to 369 L/kg ww. Overall, taking into consideration that the BCF prediction for not all the constituents of test substance using BCFBAF model of EPI SuiteTM are within domain, the model’s training set, validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence. Therefore, the BCF value for the overall test substance is predicted to range from 0.9 to 369 L/kg ww (US EPA, 2020).
Reference
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 369 dimensionless
Additional information
The bioaccumulation factor (BCF) of the test substance 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 with similar constituents varying mainly in carbon chain lengths, the BCF values were estimated for the individual components 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 value estimation for the individual constituents. The BCF range for the constituents of test substance were from 3.16 to 1960 L/kg ww with the weighted average BCF value of 171.34 L/kg ww using regression-based method and from 0.9 to 369 L/kg ww with the weighted average BCF value of 22.86 L/kg ww using Arnot Gobas method (US EPA, 2020). 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 for the risk assessment. Therefore, the BCF value for the overall test substance is predicted to range from 0.9 to 369 L/kg ww. Overall, taking into consideration that the BCF prediction for not all the constituents of test substance using BCFBAF model of EPI SuiteTM are within domain, the model’s training set, validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence. Therefore, the BCF value for the overall test substance is predicted to range from 0.9 to 369 L/kg ww (US EPA, 2020).
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