Registration Dossier
Registration Dossier
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EC number: 821-185-1 | CAS number: 1777721-63-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 01 February 2018 - 13 April 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:
- (2S,3S)-3-({5-fluoro-2-[5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)bicyclo[2.2.2]octane-2-carboxylic acid
- EC Number:
- 821-185-1
- Cas Number:
- 1777721-63-7
- Molecular formula:
- C27H25F2N5O4S
- IUPAC Name:
- (2S,3S)-3-({5-fluoro-2-[5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)bicyclo[2.2.2]octane-2-carboxylic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of the test material (as cited in study reports): JNJ-63757109-AAA (T003690)
- Physical state: solid (powder)
- Appearance: white to slightly yellow power
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I17BD0751
- Analytical purity: 99.9 % (titration)
- Expiration date: 24 February 2019
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 5.4
- Temp.:
- 20 °C
- pH:
- 3
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 3.8 E5 (log Pow 5.58) using the Rekker calculation method.
Using the Perrin calculation method to determine the pKa values in the logarithm range of 1-14, one acidic group was determined haveing a pKa of 5.13.
Main study
In the chromatograms of the test solutions, one test item peak was observed (6.553 min at pH3 and 2.344 min at pH7). The results of the HPLC method show a calibration curve of the log k' of the reference substances as function of log Pow. The equations of the regression lines were:
pH 3: log k' = 0.337 x log Pow - 0.819 (r=0.994, n=16)
pH 7: log k' = 0.334 x log Pow - 0.813 (r=0.994, n=16)
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 3 and pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-63757109-AAA (T003690).
The Pow value of the test item at pH 3 was 2.6 E5. This corresponds to a log Pow value of 5.4.
The Pow value of the test item at pH 7 was 7.2 E3. This corresponds to a log Pow value of 3.9.
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