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Physical & Chemical properties

Dissociation constant

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Description of key information

no dissociation at normal pH range.

Key value for chemical safety assessment

Additional information

In the Klimisch 2 non-GLP study from Gries (2013) the pKa-values of Isobornyl acetate were calculated using the online software tool SPARC(v4.6 (October 2011 release w4.6.1691 -s4.6.1687)). In the Guidance on information requirements Chapter R.7a: Endpoint specific guidance (May 2008) section R.7.1.17.3 Evaluation of available information on dissociation constant, page 176 it is stated that " ... it is recommended that SPARC be used". Since an international accepted QSAR tool was used this study was considered to be a Klimisch 2 study. The calculations were performed for 20°C.

The calculated pKa values were all far out of the environmentally relevant range at -4.83 (for the protonated form of the molecule; Tis corresponds to a pKb of 18,83). Therefore, these QSAR data are considered as acceptable for the further assessment of the test substance without further testing. Other pKa values are not in the normal pH range, because ther is no ionization potental due to the structure of the substance.