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EC number: 947-004-7 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACh guidance on QSARs R6, May, July 2008
- Principles of method if other than guideline:
- General model for BCF. The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow).
- Test organisms (species):
- other: Model based on fish data
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
The BCFBAF version 3.01 programme of the EPI Suite software (EPISuite (v4.11)) was used to predict the BCF either regression-based estimate or Arnot-Gobas upper trophic estimate.
a) INSERTION PARAMETERS FOR MODEL
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -alkyl esters (C12-linear component)
- SMILES : CCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCCCC
- Molecular formular: C28 H54 O6
- Molecular weight : 486.74
- Result based on calculated log Pow of: 9.74
Log BCF from regression-based method = 2.19 (BCF = 153 L/kg wet-wt)
Log BCF Arnot-Gobas method (upper trophic) = -0.017 (BCF = 0.9608 L/kg wet-wt)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9661 L/kg wet-wt)
b) INSERTION PARAMETERS FOR MODEL
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12-branched alkyl esters (C12-branched component)
- SMILES : CC(C)CCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCC(C)CC
- Molecular formular: C28 H54 O6
- Molecular weight : 486.74
- Result based on calculated log Pow of: 9.59
Log BCF from regression-based method = 2.26 (BCF = 181 L/kg wet-wt)
Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9682 L/kg wet-wt)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9718 L/kg wet-wt)
c) INSERTION PARAMETERS FOR MODEL
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C13-branched alkyl esters (C13-branched component)
- SMILES : CC(C)CCCCCCCCCCOC(=O)C(O)C(O)C(=O)OCCCCCCCCCC(C)CC
- Molecular formular: C30 H58 O6
- Molecular weight : 514.79
- Result based on calculated log Pow of: 10.57 - Key result
- Type:
- BCF
- Value:
- 153 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: regression-based estimate
- Remarks:
- C12-linear component
- Key result
- Type:
- BAF
- Value:
- 0.966 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: Arnot-Gobas upper trophic
- Remarks:
- C12-linear component
- Key result
- Type:
- BCF
- Value:
- 181 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: regression-based estimate
- Remarks:
- C12-branched component
- Key result
- Type:
- BAF
- Value:
- 0.972 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: Arnot-Gobas upper trophic
- Remarks:
- C12-branched component
- Key result
- Type:
- BCF
- Value:
- 59.74 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: regression-based estimate
- Remarks:
- C13-branched component
- Key result
- Type:
- BAF
- Value:
- 0.91 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: calculation
- Remarks on result:
- other: Arnot-Gobas upper trophic)
- Remarks:
- C13-branched component
- Details on kinetic parameters:
- C12-linear component:
Biotransformation Rate Constant:
kM (Rate Constant): 3.707 /day (10 gram fish)
kM (Rate Constant): 2.084 /day (100 gram fish)
kM (Rate Constant): 1.172 /day (1 kg fish)
kM (Rate Constant): 0.6591/day (10 kg fish)
C12-branched component:
Biotransformation Rate Constant:
kM (Rate Constant): 4.692 /day (10 gram fish)
kM (Rate Constant): 2.639 /day (100 gram fish)
kM (Rate Constant): 1.484 /day (1 kg fish)
kM (Rate Constant): 0.8344/day (10 kg fish)
C13-branched component:
Biotransformation Rate Constant:
kM (Rate Constant): 2.472 /day (10 gram fish)
kM (Rate Constant): 1.39 /day (100 gram fish)
kM (Rate Constant): 0.7818 /day (1 kg fish)
kM (Rate Constant): 0.4396/day (10 kg fish) - Metabolites:
===========================================================
C12-linear component:
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 | Aliphatic alcohol [-OH] | -0.0616| -0.1231
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 | 3 | -CH- [linear] | -0.1912 | -0.3825
L Kow| * | Log Kow = 9.74 (KowWin estimate) | 0.3073 | 2.9931
MolWt| * | Molecular Weight Parameter | | -1.2482
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | - 0.7281
RESULT | Bio Half-Life (days) | | 0.187
Note Bio Half-Life Normalised to 10 g fish at 15 °C
C12-branched component:
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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 18 | -CH2- [linear] | 0.0242 | 0.4354
Frag | 4 | -CH- [linear] | -0.1912 | -0.7649
L Kow| * | Log Kow = 9.59 (KowWin estimate) | 0.3073 | 2.9480
MolWt| * | Molecular Weight Parameter | | -1.2482
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | - 0.8306
RESULT | Bio Half-Life (days) | | 0.1477
Note Bio Half-Life Normalised to 10 g fish at 15 °C
C13-branched component:
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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837
Frag | 4 | -CH- [linear] | -0.1912 | -0.7649
L Kow| * | Log Kow = 9.59 (KowWin estimate) | 0.3073 | 3.2498
MolWt| * | Molecular Weight Parameter | | -1.3201
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | - 0.5523
RESULT | Bio Half-Life (days) | | 0.2804
Note Bio Half-Life Normalised to 10 g fish at 15 °C- Details on results:
- The BCFBAF version 3.01 programme of the EPI Suite software (EPISuite 4.10) was used to predict either a log BCF of 2.19 (BCF of 153 L/kg wet-wt) (C12-linear component), log BCF 2.26, BCF 181 L/kg wet-wt (C12-branched component), log BCF 1.78, BCF 59.7 L/kg wet-wt (C13-branched component) based on a regression estimate or a log BAF of - 0.04 (BAF of 0.91 L/kg) (C12-linear component), log BAF of - 0.01 (BAF of 0.972 L/kg) (C12-branched component), log BAF of - 0.04 (BAF of 0.91 L/kg) (C13-branched component) based on the Arnot-Gobas upper trophic model both using the smiles codes of the components representing the test substance.
Based on the expected kinetic behaviour in the body substantial amounts of the test substance will not accumulate in the body, because it will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of the test substance and its physico-chemical properties.
C12-linear component:
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.017 (BCF = 0.9608 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.015 (BAF = 0.9661 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.011 (BCF = 1.025 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.175 (BAF = 1.495 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.018 (BCF = 1.043 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.794 (BAF = 6.219 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.179 (BCF = 151 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.879 (BAF = 7.573e+005 L/kg wet-wt)
C12-branched component:
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.014 (BCF = 0.9682 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.012 (BAF = 0.9718 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.015 (BCF = 1.035 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.160 (BAF = 1.446 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.023 (BCF = 1.054 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.788 (BAF = 6.139 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.319 (BCF = 208.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.019 (BAF = 1.045e+006 L/kg wet-wt)
C13-branched component:
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.042 (BCF = 0.9079 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.041 (BAF = 0.9105 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.021 (BCF = 0.9519 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.044 (BAF = 1.107 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.023 (BCF = 0.9627 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.373 (BAF = 2.359 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.371 (BCF = 23.47 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.059 (BAF = 1.147e+005 L/kg wet-wt)
- Reported statistics:
- The BCFBAF model had the following statistics:
Training Set
number = 527
correlation coef (r2) = 0.833
Validation Set
number = 158
correlation coef (r2) = 0.82 - Conclusions:
- It is concluded that Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters will not accumulate in the body.
- Executive summary:
The BCFBAF version 3.01 programme of the EPI Suite software (v 4.10) was used to predict either a log BCF of 2.19 (BCF of 153 L/kg wet-wt) (linear C12 -component), 2.26 (BCF 181 L/kg wet-wet) (branched C12 -component), 1.78 (BCF 59.7 L/kg wet-wt) based on a regression estimate or a log BAF of - 0.01 (BAF of 0.966 L/kg wet-wt) (linear C12 -component), log BAF -0.01 (BAF = 0.972 L/kg wet-wt) (C12 -branched component), log BAF -0.04 (BAF = 0.91 L/kg wet-wt) (C13 -branched component)
based on the Arnot-Gobas upper trophic model both using the smiles codes of
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -linear alkyl esters,
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -branched alkyl esters and Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C13 -branched alkyl ester representing
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl ester.
Because the Arnot-Gobas upper trophic model takes also into account metabolism of the substance by the organism it is lower. The QSAR-data are supported by the results of the pharmacokinetics.
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters
will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters
and its physico-chemical properties.
It is concluded that
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters
will not accumulate in the body.
Reference
Description of key information
The BCFBAF version 3.01 programme of the EPI Suite software (v 4.10) was used to predict either a log BCF of 2.19 (BCF of 153 L/kg wet-wt) (linear C12 -component), 2.26 (BCF 181 L/kg wet-wet) (branched C12 -component), 1.78 (BCF 59.7 L/kg wet-wt) based on a regression estimate or a log BAF of - 0.01 (BAF of 0.966 L/kg wet-wt) (linear C12 -component), log BAF -0.01 (BAF = 0.972 L/kg wet-wt) (C12 -branched component), log BAF -0.04 (BAF = 0.91 L/kg wet-wt) (C13 -branched component) based on the Arnot-Gobas upper trophic model both using the smiles codes of Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -linear alkyl esters, Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -branched alkyl esters and Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C13 -branched alkyl ester representing
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl ester. Because the Arnot-Gobas upper trophic model takes also into account metabolism of the substance by the organism it is lower. The QSAR-data are supported by the results of the pharmacokinetics.
Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters and its physico-chemical properties.
It is concluded that Butanedioic acid, 2,3 -dihydroxy-[R-(R*,R*)]-C12 -13 -branched alkyl esters will not accumulate in the body.
Key value for chemical safety assessment
- BCF (aquatic species):
- 181 L/kg ww
Additional information
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