Registration Dossier
Registration Dossier
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EC number: 436-010-0 | CAS number: 422278-61-3 PRIMID V40-32
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- February 21st, 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Estimation of pKa based on Taft correlation, a widely used calculation method for aliphatic and alicyclic species.
Reference: Perrin, D.D., Boyd Dempsey and E.P. Serjeant, "pKa prediction for organic acids and bases", Chapman and Hall Ltd., London (1981) - Dissociating properties:
- no
- pKa:
- 15.2
- Remarks on result:
- other: Referred to Alcohols (x2)
- pKa:
- 2.7
- Remarks on result:
- other: Referrend to tertiary amine group
- Conclusions:
- The substance does not dissociate or protonate in the environmentally relevant pH range from 5 to 9.
- Executive summary:
Dissociation constant of the substance was calculated on the basis of its molecular structure using the Taft correlation method.
The compound has sevearl sites that can be protonated or dissociated.
pKa related to the 2 alcoholic groups has been estimated to be 15.2.
pKa related to the tertiary amine group has been estimated to be 2.7.
According to these results, the substance does not dissociate or protonate in the environmentally relevant pH range of 5 - 9.
Reference
Description of key information
Using accepted calculation methods, the substance was considered not to dissociate or protonate at pH range of 5 - 9.
Key value for chemical safety assessment
- pKa at 20°C:
- 2.7
Additional information
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