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EC number: 611-901-9 | CAS number: 5984-56-5
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 August - 22 December 2015
- 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
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-piperidinecarboxylic acid hydrochloride
- EC Number:
- 611-901-9
- Cas Number:
- 5984-56-5
- Molecular formula:
- C6H11NO2.HCl
- IUPAC Name:
- 4-piperidinecarboxylic acid hydrochloride
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-150098-AAC (T001310)
- Physical state: solid
- Appearance white powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I14KB4913
- Analytical purity: 97.4% (base titration)
- Expiration date: 23 November 2020 (retest date)
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.2
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Preliminary test
The content of test item dissolved in the n-octanol sample was in the range of 0.1-0.3 g/L. In the chromatograms, two peaks were observed. One at 3.1 minutes which was used as response for the test item and a second peak at 2.25 minutes of which the origin is unknown. This peak at 2.25 minutes was not observed in chromatograms obtained during the main study.
Main study
In the blanks, no test item was measured in the aqueous phase. In the n-octanol phase, the concentration was calculated by extrapolation to be 6.1E-6 g/L in a first sample and 6.7E-6 g/L in a second sample.
The analysed concentration of the stock solution was 0.232 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.465 mg. The recoveries were determined according to this value. Two values were unexpectedly high (i.e. 952% and 151%) and therefore not used for further calculation of the mean Pow and log Pow of the test item. The remaining log Pow values were within the criterion range of ± 0.3 log units.
Detailed results are given in the table in the field 'Any other information on results incl. tables'. The relatively large spread observed is due to the nature of the test item and cannot be prevented. Improvement of the method is not considered possible.
Any other information on results incl. tables
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 9.59E-5 | 0.0848 | 1.1E-3 | 1.1E-3 | -2.9 | 7.1 | |||
| 1:1 | 3.71E-5 | 0.737 | 5.0E-5* | -4.3* | 7.1 | ||||
| 1:2 | 4.57E-5 | 0.0581 | 7.9E-4 | 6.4E-4 | -3.1 | 7.1 | |||
| 1:2 | 2.77E-5 | 0.0562 | 4.9E-4 | -3.3 | 7.1 | ||||
| 2:1 | 5.76E-5 | 0.175 | 3.3E-4* | 4.1E-4 | -3.5* | 7.0 | |||
| 2:1 | 4.82E-5 | 0.119 | 4.1E-4 | -3.4 | 7.1 | ||||
| Mean | 5.6E-4 | -3.2 | |||||||
| Standard deviation | 3.3E-4 | ||||||||
*Not used for further calculation since recovery was unexpectedly high.
Recovery was between 97 and 110% (excluding two values (952% and 151%)).
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-150098-AAC (T001310).
The Pow value of the test item at 20°C was 5.6E-4. This corresponds to a log Pow value of -3.2.
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