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EC number: 618-844-9 | CAS number: 923604-58-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 10 November 2015 - 23 February 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carboxylic acid
- EC Number:
- 618-844-9
- Cas Number:
- 923604-58-4
- Molecular formula:
- C35H42N4O6S
- IUPAC Name:
- (1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carboxylic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): JNJ-38940642-AAA (T003010)
- Physical state: solid
- Appearance: white powder
Constituent 1
- Specific details on test material used for the study:
- - Batch N°: I15AB0298
- Analytical purity: 99.7%
- Expiry date: 22 January 2017
- Storage condition: at room temperature
Study design
- Analytical method:
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 4.1
- Temp.:
- 20 °C
- pH:
- 7.1
- Details on results:
- Preliminary test
The content of test item dissolved in the n-octanol sample was 3.10 g/L.
Main study
The analysed concentration of the stock solution was 0.0942 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.188 mg. The recoveries were determined according to this value.
Only small responses were determined in the aqueous phases. As their peak areas were significantly smaller than those of the lowest calibration standard, their concentration is reported accordingly.
The criterion range of ± 0.3 log units for the log Pow was not applicable, as the concentrations of the aqueous phases were determined to be smaller than the lowest calibration standard. The Pow and log Pow of the test item is given as the mean value of all measurements. No test item was detected in the pretreated samples from the blank mixture. Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 0.0319 | < 3.0 E-6 | > 1.1 E4 | > 1.1 E4 | > 4.0 | 7.1 | |||
| 1:1 | 0.0329 | < 3.0 E-6 | > 1.1 E4 | > 4.0 | 7.1 | ||||
| 1:2 | 0.0499 | < 3.0 E-6 | > 1.7 E4 | > 1.6 E4 | > 4.2 | 7.1 | |||
| 1:2 | 0.0490 | < 3.0 E-6 | > 1.6 E4 | > 4.2 | 7.1 | ||||
| 2:1 | 0.0243 | < 3.0 E-6 | > 8.1 E3 | > 8.0 E3 | > 3.9 | 7.1 | |||
| 2:1 | 0.0237 | < 3.0 E-6 | > 7.9 E3 | > 3.9 | 7.1 | ||||
| Mean | > 1.2 E4 | > 4.1 | |||||||
Recovery was between 101 and 106%.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-38940642-AAA (T003010).
The Pow value of the test item at 20°C was > 1.2 x 10^(4). This corresponds to a log Pow value of > 4.1.
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