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EC number: - | CAS number: -
Dissociation constant
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Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: calculated result with ACD Physchem Suite version 12.5
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: QSAR-method
- Deviations:
- yes
- Remarks:
- QSAR-method
- Principles of method if other than guideline:
- calculated result with ACD Physchem Suite version 12.5
- GLP compliance:
- no
Test material
Constituent 1
Results and discussion
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 7.75
- Remarks on result:
- other: Cation
- No.:
- #2
- pKa:
- 2.25
- Remarks on result:
- other: Cation
- pKa:
- 4.79
- Remarks on result:
- other: Anion
Any other information on results incl. tables
Log pKa calculation of 1,3-Dimethyl-1H-imidazolium cation:
pKa 1 = 7.75+-0.2
pKa 2 = 2.25+-0.2
Propionate anion:
pKa = 4.79+-0.1
(calculated result with ACD Physchem Suite version 12.5)
Applicant's summary and conclusion
- Conclusions:
- result of dissociation constant shows Log pKa calculation of 1,3-Dimethyl-1H-imidazolium cation: pKa 1 = 7.75+-0.2, pKa 2 = 2.25+-0.2
Propionate anion: pKa = 4.79+-0.1
(calculated result with ACD Physchem Suite version 12.5)
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