Registration Dossier
Registration Dossier
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EC number: 454-190-9 | CAS number: 324763-51-1
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to the solid soil phase is not to be expected.
Key value for chemical safety assessment
Additional information
In a GLP compliant test according to OECD Guideline 121, the adsorption coefficient (log Koc) was determined to be 1.11 at pH 6.5, using the HPLC method (Novartis, 2005).
In order to support the experimental data, the Koc value was estimated using QSAR models. According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, the substance has a Koc of 15.4 L/Kg. The MCI module is more reliable than the log Kow method of KOCWIN v2.00, which estimates the KOC based on the n-octanol/water partition coefficient (experimental log Kow: -1.17; measured according to Directive 92/69/EEC, A.8; see IUCLID chapter 4.7). The latter method resulted in a Koc of 1.8 L/Kg. These estimates are representative for uncharged molecules; the substance is within the applicability domain of the estimation models.
At environmentally relevant conditions, the substance will be present in ionised form (pKa = 8.96; calculated with SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc). Therefore, the adsorption coefficient was calculated according to Franco & Trapp (2008, 2009, 2010) to correct for the charged molecule at pH 5, 7, and 8. This pH range is representative for 98% of the European soils. The resulting Koc values range from 34 (at pH 5) to 32 L/Kg (pH 8); at pH 7 the Koc was estimated to be 33 L/Kg. The model is not yet validated; in addition, the applicability domain is not clearly defined. Nevertheless, the Koc values of the Franco & Trapp method give a good indication on the adsorption potential of a substance depending on the pH conditions of soil. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule.
In summary, it can be concluded that adsorption to the solid soil phase is not to be expected.
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