Registration Dossier
Registration Dossier
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EC number: 260-694-8 | CAS number: 57357-85-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to solid soil phase is 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.
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 -aminomethylpinan (CAS 57357 -85 -4) (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
In accordance with column 2 of REACH Annexes VIII and IX, the study does not need to be conducted if based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or the substance and its relevant degradation products decompose rapidly. (+)-3 -aminomethylpinan has a low octanol water partition coefficient (log Kow = 0.5 at pH 7; 2.67 at pH 8.5; BASF AG, 1990; journal no.: 11658/12).
In order to assess the adsorption potential of the substance, the Koc value was estimated using QSAR models. According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, 1 the substance has a log Koc of 3.29. 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 (log Kow = 0.50; BASF AG, 1990; journal no.: 11658/12). The latter method resulted in a log Koc of 1.18. The substance is within the applicability domain of both methods. These estimates are representative for uncharged molecules.
However, a pKa value of 10.3 (SPARC, 2005; see IUCLID chapter 4.21) indicates that the molecule will primarily exist as a cation in the environment. Cations generally adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. Franco & Trapp (2008, 2009, 2010) have developed a method to take this effect into consideration when assessing the adsorption potential. 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. The pKa of the substance is 10.3 (estimated; SPARC, 2005; see IUCLID chapter 4.21). For the log Kow of the uncharged molecule, the estimated value of 3.30 (KOWWIN v1.68; see IUCLID chapter 4.7) was used.
Regarding the charged molecule, at pH 7 the log Koc was estimated to be 4.26 (Koc = 15126 L/kg) following the method of Franco & Trapp (2008, 2009, 2010) based on these data. The correction was performed for pH 5, 7, and 8, which represents 98% of the European soils. The value at pH 7 will be used as key value, i.e. for PEC and PNEC calculations.
Referring to the charged molecule at pH 7, the substance is expected to adsorb to the solid soil phase.
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