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EC number: 212-081-1 | CAS number: 760-67-8
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
For the hydrolysis product 2 -ethylhexanoic acid, 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. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
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 the 2 -ethylhexanoyl chloride (CAS 760 -67 -8) (Q)SAR results were used for assessment of 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
2 -ethylhexanoyl chloride rapidly hydrolyses in contact with water to form 2 -ethylhexanoic acid (CAS 149 -57 -5) and hydrogen chloride (HCl, CAS 7647-01-0). Due to this rapid hydrolysis, the assessment of the bioaccumulation potential of the parent compound is considered to be of low relevance.
No data for bioaccumulation of HCl are available. However, the substance cannot be measured in organisms as it dissociates completely under environmentally relevant conditions into H+ (H3O+) and Cl-. The resulting pH effect will be buffered in natural systems. Chlorine is abundant in organisms and will be excreted via urine/faeces. Therefore, no study and data will be provided for this hydrolysis product.
Therefore, the assessment of bioaccumulation potential is based solely on the data available for 2 -ethylhexanoic acid.
In order to assess the bioaccumulation potential of 2 -ethylhexanoic acid, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). 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 (AD = Applicability Domain)
Model |
BCF [L/kg] |
In AD |
Remarks |
US EPA T.E.S.T. v4.2.1: Consensus method |
3.93 |
yes |
Based on the mean absolute errors of the models the confidence in the predicted results is high. |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
3.16 |
yes |
- |
BCF base-line model v4.11 (OASIS Catalogic v5.14.1.5): Considering all mitigating factors |
5.49 |
yes |
- |
BCF base-line model v4.11 (OASIS Catalogic v5.14.1.5): Without considering any mitigating factors |
170 |
yes |
- |
The applied estimation models predicted for 2 -ethylhexanoic acid (CAS 149 -57 -5) BCF values in a range between 3.16 L/kg (EPI Suite v4.11, BCFBAF v3.01, substance within AD) and 170 L/kg (BCF base-line model v03.10 (OASIS Catalogic v5.13.1.156): not considering mitigating factors ; substance within AD).
Conclusion:
Based on the available calculated data, it can be concluded that significant accumulation of the hydrolysis product 2 -ethylhexanoic acid in organisms is not to be expected.
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