Registration Dossier
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EC number: 253-168-4 | CAS number: 36727-29-4
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound 3,5,5-trimethylhexanoyl chloride: Significant
accumulation in organisms is not to be expected.
Hydrolysis product 3,5,5-trimethylhexanoic 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.
Assessment
3,5,5-trimethylhexanoyl chloride has an estimated log Kow of 2.78 (BASF SE, 2009). The corresponding BCF estimate is 31.8 (BASF SE, 2009), therefore significant accumulation in organisms is not to be expected. However the test substance rapidly hydrolyses and forms 3,5,5-trimethylhexanoic acid.
The bioaccumulation potential of the hydrolysis product 3,5,5-trimethylhexanoic acid was studied in a flow-through test with Cyprinus carpio during a 6-week exposure (25 °C) period according to the MITI protocol, which corresponds to OECD 305C. The BCF at the lower test concentration (0.1 mg/L) was < 3.1 to 7.0 L/kg, while the BCF was lower (0.5 to 1.7 L/kg) at the higher test concentration (1 mg/L; NITE, 2009).
Additionally, the BCF for 3,5,5-trimethylhexanoic acid was calculated using OASIS Catalogic, v5.14.1.5, BCF base-line model v4.11. The predicted BCF values were 4.8 L/kg (considering all mitigating factors; substance within AD) and 252.9 L/kg (without considering any mitigating factors; substance within AD) (BASF SE, 2021).
Conclusion
Based on the available data on the log Kow of 3,5,5-trimethylhexanoyl chloride and supported by experimental and estimated data for the hydrolysis product 3,5,5-trimethylhexanoic acid, it can be concluded that significant accumulation in organisms of the parent compound and the hydrolysis product is not to be expected.
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