Registration Dossier
Registration Dossier
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EC number: 203-003-7 | CAS number: 102-07-8
Partition coefficient
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:
- 1 995
- 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:
- 1 995
- 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 substance name:
- 1,3-diphenylurea
- EC Number:
- 203-003-7
- EC Name:
- 1,3-diphenylurea
- Cas Number:
- 102-07-8
- Molecular formula:
- C13H12N2O
- IUPAC Name:
- 1,3-diphenylurea
- Test material form:
- solid
Constituent 1
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
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