Registration Dossier
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EC number: 821-180-4 | CAS number: 1417421-99-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 January - 22 March 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU method A.24 (Partition coefficient - HPLC method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3-bromo-5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
- Cas Number:
- 1417421-99-8
- Molecular formula:
- C14H10BrFN2O2S
- IUPAC Name:
- 3-bromo-5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16FD3006
- Analytical purity: 100.1%
- Expiration date: 16 June 2018
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- pH:
- 7
- Remarks on result:
- other: Column temperature: 35°C ± 1°C
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 9.3 E3 (log Pow 4.0) using the Rekker calculation method.
Main study
In the chromatogram of the test solution, one test item peak was observed. The equation of the regression line of the log k' of the reference substances as function of logPow was log k' = 0.332 x log Pow - 0.818 (r=0.995, n=16)
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-63757031-AAA (T003685).
The Pow value of the test item was 1.6 E4. This corresponds to a log Pow value of 4.2.
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