Registration Dossier
Registration Dossier
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EC number: 205-999-9 | CAS number: 280-57-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption of 1,4-Diazabicyclo[2.2.2]octane to the 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 the test substance (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.
Assessment
The adsorption potential of 1,4-Diazabicyclo[2.2.2]octane was assessed using QSAR models. The dissociation constant (pKa) of the test substance of 8.82 (see IUCLID Ch. 4.7) indicates that the molecule will partly exist as a cation in the environment and cations generally adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. 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 method is based on the dissociation constant pKa and the log Kow for the uncharged moelcule. The resulting Koc at pH 7 is 89 L/kg (log Koc = 1.95) (BASF SE, 2022). The substance is within the applicability domain of the model.
The Koc for the uncharged mole was calculated to be 24.12 (log Koc = 1.38, MCI method) using KOCWIN v2.00, implemented in EPISuite v4.11 (BASF SE, 2022). The Kow method of KOCWIN resulted in a Koc value of 3.34 (log Koc = 0.52). Regarding molecular weight and log Kow the substance is to 100% within the range of the training and validation set. Only the no. of instances of one bond found for the current substance was exceeded by one.
Based on these results, adsorption of 1,4-Diazabicyclo[2.2.2]octane to the solid soil phase is not expected
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