Registration Dossier
Registration Dossier
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EC number: 220-278-9 | CAS number: 2698-41-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- Not specified
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- publication
- Title:
- AtomlFragment Contribution Method for Estimating Octanol-Water Partition Coefficients
- Author:
- WILLIAM M. MEYLAN AND PHILIP H. HOWARD
- Year:
- 1 994
- Bibliographic source:
- Journal of Pharmaceutical Sciences Vol. 84, No. 1, January 1995
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The log P of the substance is estimated by simply summing all atom/fragment contribution values and correction factors occurring in a chemical structure. Each contribution value is estimated thanks to a multiple linear regression of 1120 compounds with measured log P values. An additional 1231 compounds were used to determine 235 “correction factors” for various substructure orientations.
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- [(2-chlorophenyl)methylene]malononitrile
- EC Number:
- 220-278-9
- EC Name:
- [(2-chlorophenyl)methylene]malononitrile
- Cas Number:
- 2698-41-1
- Molecular formula:
- C10H5ClN2
- IUPAC Name:
- [(2-chlorophenyl)methylene]malononitrile
Constituent 1
- Specific details on test material used for the study:
- C10H5ClN2, SMILES: CC=C(C)C1=CC=C(Cl)C=C1
Study design
- Analytical method:
- not specified
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.76
- Remarks on result:
- other: Calculated from atom/fragment contribution values
- Details on results:
- Not specified
Applicant's summary and conclusion
- Conclusions:
- the log P of the substance is 2.76
- Executive summary:
According to this calculation method from Meylan et al. 1994, the log P of the substance is 2.76
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