Registration Dossier
Registration Dossier
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EC number: 203-646-3 | CAS number: 109-09-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The value was calculated using The Estimation Programs Interface (EPI) SuiteTM United States Environmental Protection Agency KOWIN Program (v1.67). KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
- GLP compliance:
- no
- Type of method:
- other: Predicted properties
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-chloropyridine
- EC Number:
- 203-646-3
- EC Name:
- 2-chloropyridine
- Cas Number:
- 109-09-1
- Molecular formula:
- C5H4ClN
- IUPAC Name:
- 2-chloropyridine
- Details on test material:
- - Name of test material (as cited in study report): Pyridine, 2-chloro-
- Smiles notation (if other than submission substance): n(c(ccc1)CL)c1
Constituent 1
Study design
- Analytical method:
- other: predicted property
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.45
Any other information on results incl. tables
The temperature and pH were not reported.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
