Registration Dossier
Registration Dossier
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EC number: 203-552-2 | CAS number: 108-12-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
Data source
Reference
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
- Principles of method if other than guideline:
- Calculation of pKa using SPARC v4.6
- GLP compliance:
- no
Test material
- Reference substance name:
- Isovaleric acid
- EC Number:
- 207-975-3
- EC Name:
- Isovaleric acid
- Cas Number:
- 503-74-2
- IUPAC Name:
- 3-methylbutanoic acid
- Details on test material:
- - Smiles notation (if other than submission substance): O=C(O)CC(C)C
Constituent 1
Results and discussion
Dissociation constant
- No.:
- #1
- pKa:
- 4.75
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa
Any other information on results incl. tables
Two species:
1: O=C(O)CC(C)C
2: O=C([O-1])CC(C)C
The macroscopic pKa estimates were generated from the crossing of the charge curves.
Applicant's summary and conclusion
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