Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction

Data source

Referenceopen allclose all

Reference Type:
other:
Title:
EPI Suite Version 4.11
Author:
Meylan, W.M. and P.H. Howard.
Year:
1995
Bibliographic source:
KOW WIN:  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92.
Reference Type:
publication
Title:
Exploring QSAR. Hydrophobic, Electronic, and Steric Constants.  ACS Professional Reference Book. Washington, DC: American Chemical Society.
Author:
Hansch. C., A. Leo and D. Hoekman
Year:
1995
Bibliographic source:
ACS Professional Reference Book. Washington, DC: American Chemical Society.

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR prediction using Episuite 4.11 KOWWIN 1.68- Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.97
Remarks on result:
other: QSAR predicted value

Any other information on results incl. tables

KOWWIN predicted that 1,3 -diphenylurea has a log Kow = 2.97. The experimental data base contains a value of 3.00 (Hansch et al 1995)

Applicant's summary and conclusion

Conclusions:
The log Kow is predicted to be 2.97 by KOWWIN v1.68