Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 603-689-1 | CAS number: 132961-05-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 04 September - 24 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
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:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3-(2-{4-[(Z)-(2,4-DIFLUOROPHENYL)(HYDROXYIMINO)METHYL]PIPERIDIN-1-YL}ETHYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
- EC Number:
- 603-689-1
- Cas Number:
- 132961-05-8
- Molecular formula:
- C23H28F2N4O2
- IUPAC Name:
- 3-(2-{4-[(Z)-(2,4-DIFLUOROPHENYL)(HYDROXYIMINO)METHYL]PIPERIDIN-1-YL}ETHYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I14LC5175
- Analytical purity: 100.0%
- Expiration date: 11 December 2020
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- mass spectrometry
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.6
- Temp.:
- 20 °C
- pH:
- 6.9
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 20 °C
- pH:
- >= 10.3 - <= 10.4
- Details on results:
- Calculation method:
The Pow of the test item was calculated to be 7.24 E+03 (log Pow 3.86) using the Rekker calculation method.
Main study at pH 7:
The analysed concentration of the stock solution was 0.0881 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.176 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. A small response at the retention time of the test item was detected in the pretreated samples from the blank mixture. This was probably caused by carry over since a similar response was observed in the analytical blank. It was considered negligible, as the responses were far below the LOQ. Detailed results are given in the table in the field 'Any other information on results incl. tables'. This value is considered as key value since the pH lies within the environmentally relevant range.
Main study at pH 11:
The analysed concentration of the stock solution was 0.106 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.212 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. A small response at the retention time of the test item was detected in the pretreated samples from the blank mixture. This was probably caused by carry over since a similar response was observed in the analytical blank. It was considered negligible, as the responses were far below the LOQ.
Any other information on results incl. tables
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 0.0203 | 0.00592 | 3.4 | 3.9 | 0.5 | 6.9 | |||
| 1:1 | 0.0249 | 0.00582 | 4.3 | 0.6 | 6.9 | ||||
| 1:2 | 0.0297 | 0.00717 | 4.1 | 3.9 | 0.6 | 6.9 | |||
| 1:2 | 0.0280 | 0.00752 | 3.7 | 0.6 | 6.9 | ||||
| 2:1 | 0.0201 | 0.00499 | 4.0 | 3.9 | 0.6 | 6.9 | |||
| 2:1 | 0.0186 | 0.00498 | 3.7 | 0.6 | 6.9 | ||||
| Mean | 3.9 | 0.6 | |||||||
| Standard deviation | 3.2E-1 | ||||||||
Recovery was between 89 and 105%.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 and pH 11 was applied for the determination of the partition coefficient (Pow) of JNJ-7941726-AAA (T001624).
The Pow value of the test item at 20°C was 3.9 at pH 7 and 1.2E+02 at pH 11. This corresponds to a log Pow value of 0.6 at pH 7 and 2.1 at pH 11.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
