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Physical & Chemical properties

Dissociation constant

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Description of key information

The dissociation constant was estimated using the specialist estimation software, I-Lab 2.0, Algorithm Version: v12.1.0.50374, provided by Advanced Chemistry Development, Inc., (ACD), Toronto, Canada.

Key value for chemical safety assessment

pKa at 20°C:
4.55

Additional information

Due to the test item having two, overlapping dissociation constants, it was considered that determination of the individual dissociation constants according to Method 112 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 was not feasible. Therefore, the dissociation constants were estimated using the specialist estimation software, I-Lab 2.0, Algorithm Version: v12.1.0.50374, provided by Advanced Chemistry Development, Inc., (ACD), Toronto, Canada. Using the software, the dissociation constants were estimated to be 4.55 ± 0.40 and 3.95 ± 0.40, for the two, carboxylic acid functional groups.