Registration Dossier
Registration Dossier
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EC number: 248-289-4 | CAS number: 27176-87-0
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: This value is derived using an accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR model
- Principles of method if other than guideline:
- Structure-based QSAR property prediction by means of linear free energy relationships and molecular orbital properties.
- GLP compliance:
- no
- Remarks:
- not applicable. QSAR model
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 0.7
- Temp.:
- 20 °C
- Remarks on result:
- other: Strongest pKa(Acid): 0.70 +/- 0.50
- Conclusions:
- A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable
- Executive summary:
- A dissociation constant value of 0.7 was obtained using an accepted calculation method. The result is considered to be reliable
Reference
An estimated pKa of 0.7 indicates that this acid is fully dissociated in the environmental pH range 4 to 9.
Description of key information
A dissociation constant value of0.7 was obtained using an accepted calculation method. The result is considered to be reliable
Key value for chemical safety assessment
- pKa at 20°C:
- 0.7
Additional information
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