Registration Dossier
Registration Dossier
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EC number: 434-070-2 | CAS number: 268567-32-4
Dissociation constant
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:
- 4.3
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.
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