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EC number: 201-877-4 | CAS number: 89-04-3
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
- Principles of method if other than guideline:
- The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003. - Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured logPow
BASIS FOR CALCULATION OF BCF
- Estimation software: EPIWIN v.4.1, part BCFBAF v.3.01. (2011)
- Result based on measured log Pow of: 9.3 - Type:
- BCF
- Value:
- 251 L/kg
- Basis:
- whole body w.w.
- Type:
- BAF
- Value:
- 1.14 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: upper trophic - including biotransformation rate estimates
- Details on kinetic parameters:
- - Primary biotransformation rate constant (kM): 3.064 /day (10 gram fish)
- Validity criteria fulfilled:
- yes
- Conclusions:
- Calculated BCF is: 251 L/kg wet weight
Calculated BAF is: 1.14 L/kg wet weight - Executive summary:
The BCF and BAF of the substance were estimated using the software BCFBAF v.3.01 to give respectively values of 251 L/kg ww and 1.14 L/kg ww.
The Bio Half-Life was estimated to be: 0.23 days (normalized to 10 g fish at 15 deg C).
The primary biotransformation rate constant (kM) was estimated to be: 3.064 /day (10 gram fish).
It is therefore concluded that the potential for bioaccumulation of trioctyl benzene-1,2,4-tricarboxylate (DIPLAST TM 8) is low.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- April 19, 2012
- 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 limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated log Pow
BASIS FOR CALCULATION OF BCF
- Estimation software: EPIWIN v.4.11, part BCFBAF v.3.01. (2012)
- Result based on measured log Pow of: 9.3 - Type:
- BCF
- Value:
- 251 L/kg
- Basis:
- whole body w.w.
- Type:
- BAF
- Value:
- 1.14 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: upper trophic - including biotransformation rate estimates
- Validity criteria fulfilled:
- yes
- Conclusions:
- Calculated BCF is: 251 L/kg wet weight
Calculated BAF is: 1.14 L/kg wet weight - Executive summary:
The BCF and BAF of the test material were estimated using the software BCFBAF v.3.01 to give respectively values of 251 L/kg ww and 1.14 L/kg ww.
It is therefore concluded that the potential for bioaccumulation of the test material is low.
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- January 30, 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SPR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
- Principles of method if other than guideline:
- SCOPE
T.E.S.T allows the users to estimate the value for several toxicity end points and physical properties (among these the bioconcentration factor) using a variety of (Q)SAR methodologies. The program does not require molecular descriptors from external software packages because they are calculated within the tool.
(Q)SAR PREDICTION METHODOLOGIES
• Hierarchical method
The toxicity for a given query compound is estimated using the weighted average of the predictions from several different models. The different models are obtained by using Ward’s method to divide the training set into a series of structurally similar clusters. A genetic algorithm based technique is used to generate models for each cluster. The models are generated prior to runtime.
• FDA method
The prediction for each test chemical is made using a new model that is fit to the chemicals that are most similar to the test compound. Each model is generated at runtime.
• Single model method
Predictions are made using a multilinear regression model that is fit to the training set (using molecular descriptors as independent variables) using a genetic algorithm based approach. The regression model is generated prior to runtime.
• Group contribution method
Predictions are made using a multilinear regression model that is fit to the training set (using molecular fragment counts as independent variables). The regression model is generated prior to runtime.
• Nearest neighbor method
The predicted toxicity is estimated by taking an average of the three chemicals in the training set that are most similar to the test chemical.
• Consensus method
The predicted toxicity is estimated by taking an average of the predicted toxicities from the above (Q)SAR methods (provided the predictions are within the respective applicability domains).
• Random forest method
The predicted toxicity is estimated using a decision tree which bins a chemical into a certain toxicity score (i.e. positive or negative developmental toxicity) using a set of molecular descriptors as decision variables. The random forest method is currently only available for the developmental toxicity endpoint. The random forest models for the developmental toxicity endpoint were developed by researchers at Mario Negri Institute for Pharmacological Research as part of the CAESAR project (CAESAR 2009). - Details on estimation of bioconcentration:
- BASIS INFORMATION
- Data was compiled from several different databases (Dimitrov et al. 2005; Arnot and Gobas 2006; EURAS; Zhao 2008). The final dataset consists of 676 chemicals (after removing salts, mixtures, and ambiguous compounds).
BASIS FOR CALCULATION OF BCF
- Estimation software: T.E.S.T. v.4.1 (2012) - Type:
- BCF
- Value:
- 6.03 dimensionless
- Validity criteria fulfilled:
- yes
- Conclusions:
- The predicted bioconcentration factor of trioctyl benzene-1,2,4-tricarboxylate was 6.03
- Executive summary:
The predicted bioconcentration factor of trioctyl benzene-1,2,4-tricarboxylate was 6.03
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- January 30, 2015
- 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 limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: T.E.S.T. v.4.1 (2012) - Type:
- BCF
- Value:
- 6.03 dimensionless
- Validity criteria fulfilled:
- yes
- Conclusions:
- The predicted bioconcentration factor of trioctyl benzene-1,2,4-tricarboxylate was 6.03
- Executive summary:
The predicted bioconcentration factor of trioctyl benzene-1,2,4-tricarboxylate was 6.03
Referenceopen allclose all
--------------------------- BCFBAF v3.01 ---------------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Summary Results:
Log BCF (regression-based estimate): 2.40 (BCF = 251 L/kg wet-wt)
Biotransformation Half-Life (days): 0.226 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.06 (BAF = 1.14 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 11.81
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 9.30 (user entered)
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 = 2.400 (BCF = 251.5 L/kg wet-wt)
=============================================================
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 |
3 |
Aromatic-H |
0.2664 |
0.7991 |
Frag |
3 |
Methyl [-CH3] |
0.2451 |
0.7353 |
Frag |
21 |
-CH2- [linear] |
0.0242 |
0.5079 |
Frag |
1 |
Benzene |
-0.4277 |
-0.4277 |
L Kow |
* |
Log Kow = 9.30 (user-entered ) |
0.3073 |
2.8583 |
MolWt |
* |
Molecular Weight Parameter |
|
-1.4022 |
Const |
* |
Equation Constant |
|
-1.5058 |
RESULT |
LOG Bio Half-Life (days) |
-0.6455 |
||
RESULT |
Bio Half-Life (days) |
0.2262 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|||
Biotransformation Rate Constant:
kM (Rate Constant): 3.064 /day (10 gram fish)
kM (Rate Constant): 1.723 /day (100 gram fish)
kM (Rate Constant): 0.969 /day (1 kg fish)
kM (Rate Constant): 0.5449 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.048 (BCF = 1.118 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.058 (BAF = 1.143 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.094 (BCF = 1.241 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.492 (BAF = 3.103 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.108 (BCF = 1.281 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.299 (BAF = 19.92 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.592 (BCF = 390.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.288 (BAF = 1.942e+006 L/kg wet-wt)
--------------------------- BCFBAF v3.01 ---------------------------
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM: trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Summary Results:
Log BCF(regression-based estimate): 2.40 (BCF = 251 L/kg wet-wt)
Biotransformation Half-Life (days): 0.226 (normalized to 10 g fish)
Log BAF(Arnot-Gobas upper trophic): 0.06 (BAF = 1.14 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 11.81
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 9.30 (user entered)
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 = 2.400 (BCF = 251.5 L/kg wet-wt)
=============================================================
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 |
3 |
Aromatic-H |
0.2664 |
0.7991 |
Frag |
3 |
Methyl [-CH3] |
0.2451 |
0.7353 |
Frag |
21 |
-CH2- [linear] |
0.0242 |
0.5079 |
Frag |
1 |
Benzene |
-0.4277 |
-0.4277 |
L Kow |
* |
Log Kow = 9.30 (user-entered ) |
0.3073 |
2.8583 |
MolWt |
* |
Molecular Weight Parameter |
|
-1.4022 |
Const |
* |
Equation Constant |
|
-1.5058 |
RESULT |
LOG Bio Half-Life (days) |
-0.6455 |
||
RESULT |
Bio Half-Life (days) |
0.2262 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|||
Biotransformation Rate Constant:
kM (Rate Constant): 3.064 /day (10 gram fish)
kM (Rate Constant): 1.723 /day (100 gram fish)
kM (Rate Constant): 0.969 /day (1 kg fish)
kM (Rate Constant): 0.5449 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.048 (BCF = 1.118 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.058 (BAF = 1.143 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.094 (BCF = 1.241 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.492 (BAF = 3.103 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.108 (BCF = 1.281 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.299 (BAF = 19.92 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.592 (BCF = 390.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.288 (BAF = 1.942e+006 L/kg wet-wt)
Predicted Bioconcentration factor at 25 deg C for trioctyl benzene-1,2,4-tricarboxylate from Consensus method
Prediction results |
||
Endpoint |
Experimental value |
Predicted value |
Bioaccumulation factor Log10 |
N/A |
0.78 |
Bioaccumulation factor |
N/A |
6.03 |
|
||||||||||||||
Predicted Bioconcentration factor at 25 deg C for trioctyl benzene-1,2,4-tricarboxylate from Consensus method
Prediction results |
||
Endpoint |
Experimental value |
Predicted value |
Bioaccumulation factor Log10 |
N/A |
0.78 |
Bioaccumulation factor |
N/A |
6.03 |
|
||||||||||||||
Description of key information
Calculated BCF is 251 L/kg wet weight
Key value for chemical safety assessment
- BCF (aquatic species):
- 251 L/kg ww
Additional information
EPA BCFBAF model
The BCF of the substance was estimated to be: 251 L/kg ww
The BAF of the substance was estimated to be: 1.14 L/kg ww.
The Bio Half-Life was estimated to be: 0.226 days (normalized to 10 g fish at 15 deg C).
EPA T.E.S.T. model
The BCF of the substance was estimated to be: 6.03
The highest value of BCF was selected for the chemical safety assessment.
It is therefore concluded that the potential for bioaccumulation of trioctyl benzene-1,2,4-tricarboxylate (DIPLAST TM 8) is very low.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
