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EC number: 257-288-8 | CAS number: 51566-62-2
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Significant accumulation in organisms is not to be expected.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer:
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of 6-Octenenitrile, 3,7-dimethyl- (CAS 51566-62-2) (Q)SAR results were used for aquatic bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, and for reasons of animal welfare, further experimental studies on aquatic bioaccumulation are not provided.
Assessment:
The assessment of the bioaccumulation potential of citronellylnitrile is based on a weight-of-evidence approach by estimation data available from several estimation models. The table below lists the applied the estimated BCF values. Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.
Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models sorted by BCF:
Estimation model |
BCF prediction [L/kg] |
Within applicability domain? |
Remarks / Restraints |
CAESAR v2.1.14 (VEGA v1.1.3) |
31 |
no |
- Only moderately similar compounds with known experimental value Found. - The accuracy of the prediction for similar molecules is not optimal. - Similar molecules have experimental values that disagree with the predicted value. - The maximum error in prediction of similar molecules has a moderate value. |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): incl. mitigating factors |
35.5 |
no |
The test substance is not within the structural applicability domain of the model. |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
51.6 |
yes |
- |
US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method |
59.9 |
yes |
Based on the mean absolute error’s the confidence in the predicted value is low. |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-GobasBCF, upper trophic, incl. biotransformation |
94.8 |
yes |
- |
Meylan v1.0.3 (VEGA v1.1.3) |
102 |
no |
- Only moderately similar compounds with known experimental value were found. - Similar molecules have experimental values that disagree with the predicted value. - The reliability of the logP value is not adequate. |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-GobasBCF, upper trophic, not incl. biotransformation |
135 |
yes |
- |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): not considering mitigating factors |
214 |
no |
The test substance is not within the structural applicability domain of the model. |
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
295 |
no |
- Some similar molecules found have experimental values that disagree with the predicted value. - The maximum error in prediction of similar molecules has a high value. |
Considering all models applied, the estimated BCF values range from Based on the available information on the log Kow and supported by a weight-of-evidence approach on the calculated bioaccumulation factors, it can be concluded that significant accumulation of Citronellylnitrile in organisms is not to be expected.
Conclusion:
Overall, the estimated BCF values range from 31 to 295 L/kg. Based on the available calculated data, significant accumulation in organisms is not to be expected.
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