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EC number: 453-460-3 | 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:
- 06 May 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation of BCF of an organic compound using Log octanol-water partition coefficient (Kow).
- GLP compliance:
- no
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated Log Pow: Log Kow 4.85 (estimated)
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 - Key result
- Type:
- BCF
- Value:
- 3.162 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Details on results:
- - Estimated BCF: 3.162 L/kg wet weight
- Estimated Log BCF: 0.50 - Conclusions:
- The BCF of the substance is given by EPISUITE as 3.16 L/kg wet weight with Log BCF calculated as 0.50 (BCFBAF v3.01).
- Executive summary:
The BCF of the substance was calculated to be 3.162 L/kg wet weight with Log BCF estimated as 0.50 (BCFBAF v3.01).
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- BCFBAF v3.00
- GLP compliance:
- no
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Type:
- BCF
- Value:
- 55.54 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate, C30 H56 O6
- Type:
- BCF
- Value:
- 7.89 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate, C36 H68 O6
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- BCFBAF v3.00
- GLP compliance:
- no
- Type:
- BCF
- Value:
- 77.7 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- BCF
- Value:
- 55.54 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate, C30 H56 O6
- Type:
- BCF
- Value:
- 7.89 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate, C36 H68 O6
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- BCF
- Value:
- 77.7 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: regression-based estimate
Referenceopen allclose all
In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.
BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.74 (BCF = 55.5 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 10.64
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 = 1.745 (BCF = 55.54 L/kg wet-wt)
BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.90 (BCF = 7.89 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 13.59
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 = 0.897 (BCF = 7.894 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.89 (BCF = 77.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.937 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.908 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 11.56
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 = 1.891 (BCF = 77.73 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937
Frag | 13 | Methyl [-CH3] | 0.2451 | 3.1864
Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419
Frag | 3 | -CH- [linear] | -0.1912 | -0.5737
L Kow| * | Log Kow = 11.56 (KowWin estimate) | 0.3073 | 3.5523
MolWt| * | Molecular Weight Parameter | | -1.4228
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.0284
RESULT | Bio Half-Life (days) | | 0.9367
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.74 /day (10 gram fish)
kM (Rate Constant): 0.4161 /day (100 gram fish)
kM (Rate Constant): 0.234 /day (1 kg fish)
kM (Rate Constant): 0.1316 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8981 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.042 (BAF = 0.9079 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.028 (BCF = 0.9386 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.048 (BAF = 1.116 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.023 (BCF = 0.948 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.261 (BAF = 1.823 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.511 (BCF = 3.246 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.078 (BAF = 1.196e+004 L/kg wet-wt)
In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.
BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.74 (BCF = 55.5 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 10.64
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 = 1.745 (BCF = 55.54 L/kg wet-wt)
BCFBAF Program (v3.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
--------------------------------- BCFBAF v3.00 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.90 (BCF = 7.89 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 13.59
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 = 0.897 (BCF = 7.894 L/kg wet-wt)
BCFBAF Program (v3.01) Results:
==============================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.89 (BCF = 77.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.937 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.908 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 11.56
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 = 1.891 (BCF = 77.73 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Ester [-C(=O)-O-C] | -0.7605 | -2.2816
Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937
Frag | 13 | Methyl [-CH3] | 0.2451 | 3.1864
Frag | 10 | -CH2- [linear] | 0.0242 | 0.2419
Frag | 3 | -CH- [linear] | -0.1912 | -0.5737
L Kow| * | Log Kow = 11.56 (KowWin estimate) | 0.3073 | 3.5523
MolWt| * | Molecular Weight Parameter | | -1.4228
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.0284
RESULT | Bio Half-Life (days) | | 0.9367
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.74 /day (10 gram fish)
kM (Rate Constant): 0.4161 /day (100 gram fish)
kM (Rate Constant): 0.234 /day (1 kg fish)
kM (Rate Constant): 0.1316 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8981 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.042 (BAF = 0.9079 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.028 (BCF = 0.9386 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.048 (BAF = 1.116 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.023 (BCF = 0.948 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.261 (BAF = 1.823 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.511 (BCF = 3.246 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.078 (BAF = 1.196e+004 L/kg wet-wt)
Description of key information
The BCF of the substance was calculated to be 3.162 L/kg wet weight with Log BCF estimated as 0.50 (BCFBAF v3.01).
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.162 L/kg ww
Additional information
EPISUITE (BCFBAF v3.01) was used to calculate the bioaccumulation potential of the substance to provide a comparison with results previously predicted for analogue substances. The BCF of the substance was calculated to be 3.162 L/kg wet weight with Log BCF estimated as 0.50 (BCFBAF v3.01).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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