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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019
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 adequate and reliable documentation / justification
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSAR R.6
Principles of method if other than guideline:
Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
GLP compliance:
no
Specific details on test material used for the study:
SMILES notation: CC(CCC=C(C)C)C=C
Test organisms (species):
other: fish
Details on estimation of bioconcentration:
BASIS INFORMATION
- calculated logPow: 4.44

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 4.44
Key result
Type:
BCF
Value:
394.9 L/kg
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.
Details on kinetic parameters:
Biotransformation half-life (days): 2.89 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 0.2399/day
Appendix E: BCF Non-Ionic Correction Factors Used by BCFBAF
The Training Set used to derive the BCF Correction Factors listed below contained a total of 431 compounds (see Appendix G for the compound list).  The number of compounds in the training set with logKow values of 1.0 to 7.0 total 396 compounds ... 35 training set compounds have a logKow value greater than 7.0 ... Compounds with logKow less than 1.0 were not used to derive correction factors.
Correction Factor   BCFBAF  No. compounds containing factor in training set Maximum number of each fragment in any individual compound No. of instances of each fragment for the current substance
No applicable correction factors      
Appendix F: kM Biotransformation Fragments & Coefficient Values .
The Training Set used to derive the Coefficient Values listed below contained a total of 421 compounds (see Appendix I for the compound list). .
Fragment Description Coefficient value No. compounds containing fragment in total training set Maximum number of each fragment in any individual compound No. of instances of each fragment for the current substance
Methyl  [-CH3]                                0.24510529 170 12 3
-CH2-  [linear]                              0.02418707 109 28 2
-CH-   [linear]                              -0.19123158 50 2 1
-C=CH  [alkenyl hydrogen]                    0.09884729 34 6 4
Assessment of applicability domain based on molecular weight and log Kow .
1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999) .
Training set: Molecular weights Ionic Non-ionic .
Minimum 68.08 68.08 .
Maximum 991.80 959.17 .
Average 244.00 244.00 .
Assessment of molecular weight Molecular weight within range of training set. .
.
Training set: Log Kow Ionic Non-ionic .
Minimum -6.50 -1.37 .
Maximum 11.26 11.26 .
Assessment of log Kow Log Kow within range of training set. .
.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b) .
Training set: Molecular weights .
Minimum 68.08 .
Maximum 959.17 .
Average 259.75 .
Assessment of molecular weight Molecular weight within range of training set. .
.
Training set: Log Kow .
Minimum 0.31 .
Maximum 8.70 .
Assessment of log Kow Log Kow within range of training set. .
.
Validity criteria fulfilled:
yes
Conclusions:
Using BCFBAF v3.01 the BCF value of the test item was calculated to be 394.9 L/kg. The substance is within the applicability domain of the model.
Executive summary:

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 394.9 L/kg (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

Using BCFBAF v3.01 the BCF value of the test item was calculated to be 394.9 L/kg. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

BCF (aquatic species):
394.9 L/kg ww

Additional information

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 394.9 L/kg (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.