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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 609-425-1 | CAS number: 374067-80-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 14 July 2015 - 23 February 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), 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
- Type of method:
- other: HPLC and shake flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: I15CB0987
- Analytical purity: 99.3%
- Expiration date: 17 May 2016
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.078
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Result of the shake flask method
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- pH:
- 7
- Remarks on result:
- other: Result of the HPLC method. The temperature couldn't be determined
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 1.0 x 10^1 (log Pow 1.0) using the Rekker calculation method.
Preliminary test
After the stirring period, test sample at a nominal concentration of 103 mg/L was clear and no undissolved test item was observed. At nominal concentrations of 1 g/L and 10 g/L undissolved test item was observed in the test samples. From this, it was concluded that the n-octanol solubility at 20°C was between 103 mg/L and 1 g/L.
HPLC method
In the chromatogram of the test item solution, one peak with a mean retention time of 0.878 minutes was observed. Under the same analytical conditions, the mean retention time of 2-butanone (log Pow = 0.3) was 1.344 minutes. Hence, it was concluded that the log Pow of test item was < 0.3 (Pow < 2.0).
Shake flask method
The recoveries of the QC samples showed that the sample preparation for the n-octanol phases was appropriate. The analysed concentration of the stock solution was 0.0461 g/L. Based on this the nominal quantity of the test item in the test samples was 0.0922 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 - Conclusions:
- The HPLC method and the shake flask method were applied at pH 7 for the determination of the partition coefficient of JNJ-4370561-AAA (T002326).
Using the HPLC method at pH 7 the Pow and log Pow value of the test item were <2.0 and <0.3 respectively. With the shake flask method at pH 7 the Pow value of the test item at 20°C was 0.84. This corresponded to a log Pow value of -0.078.
Reference
Description of key information
The partition coefficient of T002326 was determined in a GLP study performed according to OECD Guideline 107, EU Method A.8., EPA OPPTS 830.7550 and EPA OPPTS 830.7570 (K1, Reingruber, 2016).
The HPLC method and the shake flask method were applied at pH 7 for the determination of the partition coefficient. Using the HPLC method at pH 7 the Pow and logPow value of the test item were < 2.0 and < 0.3 respectively. With the shake flask method at pH 7 the Pow value of the test item at 20°C was 0.84. This corresponded to a logPow value of -0.078.
Key value for chemical safety assessment
Additional information
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.
