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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method on two constituents
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:
The BCFBAF version 3.01 programme of the EPI Suite software (EPISuite (v4.10) was used to predict the BCF either regression-based estimate or Arnot-Gobas upper trophic estimate.

BASIS INFORMATION
Smiles codes for estimating BCF were used.

RESULTS for tritetradecyl 2-hydroxypropane-1,2,3-tricarboxylate:

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2452 days (HL = 17.59 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 18.01 (estimated)


RESULTS for tripentadecyl 2-hydroxypropane-1,2,3-tricarboxylate:

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6626 days (HL = 45.99 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 19.49 (estimated)
Key result
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Calculation basis:
other: calculation
Remarks on result:
other: regression-based estimate
Key result
Type:
BAF
Value:
0.893 L/kg
Basis:
whole body w.w.
Calculation basis:
other: calculation
Remarks on result:
other: Arnot-Gobas upper trophic
Details on kinetic parameters:
a) Biotransformation Rate Constant:
kM (Rate Constant): 0.03942 /day (10 gram fish)
kM (Rate Constant): 0.02216 /day (100 gram fish)
kM (Rate Constant): 0.01246 /day (1 kg fish)
kM (Rate Constant): 0.007009 /day (10 kg fish)

b) Biotransformation Rate Constant:
kM (Rate Constant): 0.01507 /day (10 gram fish)
kM (Rate Constant): 0.008476 /day (100 gram fish)
kM (Rate Constant): 0.004767 /day (1 kg fish)
kM (Rate Constant): 0.00268 /day (10 kg fish)



Metabolites:
a)
===========================================================
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 | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 41 | -CH2- [linear] | 0.0242 | 0.9917
L Kow| * | Log Kow = 18.01 (KowWin estimate) | 0.3073 | 5.5363
MolWt| * | Molecular Weight Parameter | | -2.0034
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.2452
RESULT | Bio Half-Life (days) | | 17.59
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

b)
===========================================================
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 | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 44 | -CH2- [linear] | 0.0242 | 1.0642
L Kow| * | Log Kow = 19.49 (KowWin estimate) | 0.3073 | 5.9891
MolWt| * | Molecular Weight Parameter | | -2.1113
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 1.6626
RESULT | Bio Half-Life (days) | | 45.99
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg 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 0.5 (BCF of 3.16 L/kg) based on a regression estimate or a log BAF of - 0.05 (BAF of 0.893 L/kg) based on the Arnot-Gobas upper trophic model both using the smiles codes of tristetradecyl 2-hydroxypropane-1,2,3-tricarboxylate and trispentadecyl 2-hydroxypropane-1,2,3-tricarboxylate representing Cosmacol ECL.

Based on the expected kinetic behaviour in the body substantial amounts of Cosmacol ECL 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 Cosmcaol ECL and its physico-chemical properties.

a) 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) = -0.047 (BAF = 0.8972 L/kg wet-wt)

Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 17.6 (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) : 18.01
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 18.01

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)

b) 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 = 0.8931 L/kg wet-wt)

Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 46 (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) : 19.49
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 19.49

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)


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 Cosmacol ECL 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 0.5 (BCF of 3.16 L/kg) based on a regression estimate or a log BAF of - 0.05 (BAF of 0.893 L/kg) based on the Arnot-Gobas upper trophic model both using the smiles codes of tritetradecyl 2-hydroxypropane-1,2,3-tricarboxylate and tripentadecyl 2 -hydroxypropane-1,2,3 -tricarboxylate representing Cosmacol ECL . 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. Cosmacol ECL will be hydrolysed, absorbed and efficiently metabolised into water soluble metabolites, which is supported by the molecular structure of Cosmacol ECL and its physico-chemical properties.

It is concluded that Cosmacol ECL will not accumulate in the body.

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information