Registration Dossier
Registration Dossier
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EC number: 280-445-7 | CAS number: 83411-71-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
log Koc = 3.64 at pH 1.8
log Koc = 1.42 at pH 7
Key value for chemical safety assessment
- Koc at 20 °C:
- 26.3
Additional information
The key study is based on the calculation of log Koc with a QSAR. Indeed, the determination of the adsorption coefficient wasn't possible by the HPLC estimation method, Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001. The method is not considered valid for strong organic acids and also may not be valid for surface active substances. Therefore in place of experimental data, an estimate of the adsorption coefficient was obtained by calculation using Quantitative Structure Activity Relationships (QSAR’s), the details of which are provided in the technical guidance documents in support of Commission Directive 93/67/EEC on risk assessment for new substances. The QSAR procedure was considered a more appropriate and valid option for addressing the adsorption coefficient of the test item, as the overall result was obtained from an experimentally determined value of partition coefficient and the correlation between partition coefficient and adsorption coefficient, specifically for the chemical class of organic acids. Although, the result of log Koc at pH 1.8 will have to be taken with some precaution as the partition coefficient was outside the validated range for the equation.
Using a QSAR calculation, the adsorption coefficient of the test item was estimated to be log Koc 3.64 at pH 1.8. The value isn't relevant according the environmental pH (5 to 9). Indeed, the test item is un-ionized for pH below 1.26 (according to the predicted dissociation constant value obtained with SPARC). The log of the partition coefficient was calculated to be 1.83 at pH 7. This value is relevant according to the environmental pH. The log Koc at pH 7 obtained with the equation above is : 1.42.
LogKoc: 1.42; Koc = 26.3
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