Registration Dossier
Registration Dossier
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EC number: 206-496-7 | CAS number: 350-03-8
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: Authoritative secondary source
Data source
Reference
- Reference Type:
- other: internet database
- Title:
- SciFinder ; CAS database of chemical and bibliographic information.
- Author:
- Chemical Abstracts Service 2540 Olentangy River Road Columbus, OH 43202 U.S.A.
- Year:
- 2 013
- Bibliographic source:
- http://www.cas.org/products/scifinder (query date February 2013)
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- Calculation with ACD Labs software v11.02, which provides structure-based predictions physicochemical properties, ADME and toxicity parameters, NMR spectra & nomenclature.
- GLP compliance:
- no
- Remarks:
- (not applicable)
Test material
- Reference substance name:
- Methyl 3-pyridyl ketone
- EC Number:
- 206-496-7
- EC Name:
- Methyl 3-pyridyl ketone
- Cas Number:
- 350-03-8
- Molecular formula:
- C7H7NO
- IUPAC Name:
- 1-(pyridin-3-yl)ethan-1-one
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : 3-Acetylpyridin
- Other Names : Ethanone, 1-(3-pyridinyl)-,Ketone, methyl 3-pyridyl (8CI); 1-(3-Pyridinyl)ethanone; 3-Acetopyridine; 3-Acetylpyridine; 3-Pyridinyl methyl ketone; 3-Pyridyl methyl ketone; Methyl 3-pyridyl ketone; Methyl b-pyridyl ketone; NSC 761; b-Acetylpyridine
Constituent 1
Results and discussion
Dissociation constant
- pKa:
- 3.43
- Temp.:
- 25 °C
- Remarks on result:
- other: ±0.10 , Most Basic
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the dissociation constant (pKa) estimation using the ACD Labs software v11.02. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for the dissociation constant of the test substance was determined by the ACD Labs software v11.02 .
The following value (at 25°C) was obtained : 3.43 ±0.10 , Most Basic
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