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Environmental fate & pathways

Adsorption / desorption

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Description of key information

Adsorption to the solid soil phase 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.

 

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 the Propane-1,3-diamine (CAS 109-76-2) (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 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 Propane-1,3-diamine (CAS 109-76-2) has a Koc of 1.43. 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 (measured logKow: -1.05; uncharged molecule, BASF AG, BRU 89.037, 1989). The latter method resulted in a Koc of 1.99 These estimates are representative for uncharged molecules; the substance is within the applicability domain of the estimation models.

 

At environmentally relevant conditions, Propane-1,3-diamine (CAS 109-76-2) will be present in ionized form (pKa= 10.6 @ 20°C, SRC PhysProp, 2010, see IUCLID Ch 4.21). 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 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 resulting Koc at pH 5-8 is 14 L/kg (log Koc: 1.13).

It can be concluded that adsorption to the solid soil phase is not expected under environmentally relevant conditions.