Registration Dossier
Registration Dossier
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EC number: 253-168-4 | CAS number: 36727-29-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to solid soil phase is not 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 3,5,5-trimethylhaxanoic acid (Q)SAR results were used for the estimation of the adsorption potential. 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, further experimental studies on the adsorption potential are not provided.
Assessment:
3,5,5-trimethylhexanoyl chloride (CAS 36727-29-4) rapidly hydrolyses to 3,5,5-trimethylhexanoic acid and hydrochloric acid. For the assessment of the adsorption potential of the hydrolysis product 3,5,5-trimethylhexanoic acid (CAS 3302-10-1) the Koc value was estimated using a QSAR model from Franco and Trapp (2008), Franco et al. (2009) and Franco (2010), which considers the charged status of a substance. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule.
3,5,5-trimethylhexanoic acid has a pKa value of 4.75 (estimated, SPARC, BASF SE, 2009). For the log Kow of the uncharged molecule, the estimated value of 3.34 (25°C, BASF SE, 2009) was used.
Regarding the charged molecule, at pH 7 the log Koc was estimated to be 1.99 (Koc = 97 L/kg) following the method of Franco & Trapp (2008, 2009, 2010). The correction was performed for pH 5, 7, and 8, which represents 98% of the European soils.
Referring to the charged molecule at pH 7, the substance is not expected to adsorb to the solid soil phase
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