Registration Dossier

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:
1994
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
Name:
Unnamed
Type:
Constituent
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