Registration Dossier
Registration Dossier
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EC number: 219-741-8 | CAS number: 2517-43-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, reliable with restrictions
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- A rigorous test for SPARC's chemical reactivity models: estimation of more than 4300 ionizable pKa's
- Author:
- Hilal, Said, Karickhoff and Carreira
- Year:
- 1 995
- Bibliographic source:
- Quantitative structure activity relationships, 14
Materials and methods
- Principles of method if other than guideline:
- SPARC has been run based on the reference cited above by entering the SMILES string for 3-methoxybutan-1-ol. Only one ionisable site was identified for this substance so the pKa was calculated based on this site.
- GLP compliance:
- no
Test material
- Reference substance name:
- 3-methoxybutan-1-ol
- EC Number:
- 219-741-8
- EC Name:
- 3-methoxybutan-1-ol
- Cas Number:
- 2517-43-3
- Molecular formula:
- C5H12O2
- IUPAC Name:
- 3-methoxybutan-1-ol
- Details on test material:
- No data
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 15.39
- Temp.:
- 25 °C
Applicant's summary and conclusion
- Conclusions:
- 3-methoxybutan-1-ol is calculated as having a dissociation constant of 15.39.
- Executive summary:
It is not possible to chck whether 3 -methoxybutan-1 -ol falls within the domain of the model as no information is available on the model parameters in SPARC. However, SPARC is considered a reliable model for calculating pKa and is considered suitable for use for this endpoint. 3-methoxybutan-1-ol is calculated as having a dissociation constant of 15.39.
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