Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Administrative data

Link to relevant study record(s)

Description of key information

Calculated pKa= 4.3 at 25°C

Key value for chemical safety assessment

pKa at 20°C:

Additional information

All three independent calculation methods are in close agreement (pKa 4.2 using ACD/pKA, pKa 4.3 using SPARC and Taft & Hammett correlation).

The SPARC model has more publicly available information on the prediction accuracy; the ACD/pKa program reports more detailed information on the calculation performed. The ACD/pKa result was selected for the key parameter because some attempt at defining the estimated error has been made; however both QSAR predictions are considered equally valid.

Since the estimated pKa value falls outside the environmentally relevant pH range (5 -9) and all three calculations are in close agreement therefore the WoE is considered to be adequate and an experimental determination does not need to be conducted.