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Dissociation constant

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Description of key information

pKa=-5,2

Key value for chemical safety assessment

Additional information

The pKa of heptanal has been estimated by SPARC (a QSAR method) which is a recommended software program to predict pKa by ECHA (the Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance, table R.7 -36).

The pKa estimated is -5,2.

According to the Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance, R.7.1.17.3 (ECHA, 2008), if the estimated pKa by QSPR method it is not in the environmentally-relevant pH range (5 -9) a test is not necessary. Therefore, as the value of the dissociation constant is not considered critical for the risk assesment, it is assumed to use this data as a key study.