2-fluoro-4-(4-butylphenyl)-phenyl boronic acid

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2019-02-19

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

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Deviations:

not applicable

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: OB(O)c1ccc(cc1F)c2ccc(CCCC)cc2

Test organisms (species):

other: fish

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on measured log Pow of: 5.5

Key result

Type:

BCF

Value:

1 977 L/kg

Basis:

whole body w.w.

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

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BCF (Bioconcentration Factor):

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Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  5.50 (user entered)

Equation Used to Make BCF estimate:   Log BCF = 0.6598 log Kow - 0.333 + Correction

No Applicable Correction Factors

Estimated Log BCF =  3.296  (BCF = 1977 L/kg wet-wt)

Validity criteria fulfilled:

yes

Conclusions:

Using BCFBAF v3.01 the BCF value of the test item was calculated to be 1977 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 1977 L/kg and logBCF 3.296. The substance is within the applicability domain of the model. The substance is out of the applicability domain of the Arnot-Gobas BCF & BAF Methods and the Whole Body Primary Biotransformation Rate Estimate for Fish. Thus, as these values are not reliable, the results of these prediction models were not reported.

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

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 1977 L/kg and logBCF was calculated to be 3.296.The substance is within the applicability domain of the model

Key value for chemical safety assessment

BCF (aquatic species):

1 977 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 1977 L/kg and logBCF was calculated to be 3.296.The substance is within the applicability domain of the model.The substance is out of the applicability domain of the Arnot-Gobas BCF & BAF Methods and the Whole Body Primary Biotransformation Rate Estimate for Fish. Thus, as these values are not reliable, the results of these prediction models were not reported.

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.