Registration Dossier
Registration Dossier
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EC number: 689-137-0 | CAS number: 247569-56-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and/or EC guidelines and according to GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-fluoro-5-methanesulfonylbenzoic acid
- EC Number:
- 689-137-0
- Cas Number:
- 247569-56-8
- Molecular formula:
- C8 H7 F O4 S
- IUPAC Name:
- 2-fluoro-5-methanesulfonylbenzoic acid
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- white
Lot : BS11020465
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- < 0.5
- pH:
- ca. 7
- Remarks on result:
- other: Not applicable
- Details on results:
- Using the SMILES code the log Pow of 5-Methylsulfonyl-2-fluorobenzoic acid was estimated to be 0.3 (WSKOW v1.67, EPI Suite v4.0).
Moreover, in a non-GLP pre-test under the HPLC conditions (pH 7) log Pow <0.5 was estimated.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of 5-Methylsulfonyl-2-fluorobenzoic acid RO4638493 was investigated by HPLC measurements based on the retention times of 5-Methylsulfonyl-2-fluorobenzoic acid RO4638493 and the following reference substances:
4-Acetylpyridine, Aniline, Benzonitrile, Nitrobenzene, Methylbenzoate and Atrazine.
The log Pow of 5-Methylsulfonyl-2-fluorobenzoic acid RO4638493 was subsequently determined by regression analysis with consideration of the dead time of the HPLC system. The log Pow of 5-Methylsulfonyl-2-fluorobenzoic acid RO4638493 was determined by one HPLC run with single injections of the test substance and the reference substances and one HPLC run, in which the test substance and the reference substances were injected as a mixture.
Both determined log Pow values for pH 7.0 were <0.5. Since the determined log Pow values were both <0.5, the determinations are valid.
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