Registration Dossier
Registration Dossier
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EC number: 273-114-3 | CAS number: 68938-07-8
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The reliability rating is 2 because the data are calculated
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKa's
- Author:
- Hilal, S., Karickhoff, SW, Carreira, LA.
- Year:
- 1 995
- Bibliographic source:
- Quantitative Structure Activity Relationships
- Reference Type:
- other: Java-based computer model
- Title:
- SPARC Performs Automatic Reasoning in Chemistry, September 2009 release w4.5.1529-s4.5.1529
- Year:
- 2 010
- Bibliographic source:
- http://ibmlc2.chem.uga.edu/sparc/
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Computer model
- GLP compliance:
- no
- Remarks:
- Not applicable, calculation
Test material
- Reference substance name:
- Neodecanoic acid
- EC Number:
- 248-093-9
- EC Name:
- Neodecanoic acid
- Cas Number:
- 26896-20-8
- Molecular formula:
- C10H20O2
- IUPAC Name:
- neodecanoic acid
- Reference substance name:
- Neo-Decanoic Acid
- IUPAC Name:
- Neo-Decanoic Acid
- Details on test material:
- SMILES Notation: O=C(O)C(C)(CC)CC(C)CCC
Constituent 1
Constituent 2
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 4.69
- Temp.:
- 20 °C
Applicant's summary and conclusion
- Conclusions:
- pKA calculated using SPARC model was 4.69.
- Executive summary:
pKA calculated using SPARC model was 4.69.
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