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EC number: 212-667-7 | CAS number: 841-77-0
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:
- 22 January - 04 May 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:
- 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
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: M15BB1451
- Analytical purity: 98.8% (base titration)
- Expiration date: 30 January 2021
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.6
- Temp.:
- 20 °C
- pH:
- 7.1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.7
- Temp.:
- 20 °C
- pH:
- 12.5
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 4.9 x 10² (log Pow 2.7) using the Rekker calculation method.
Main study
Shake flask method at pH 7
The analysed concentration of the stock solution was 5.04 g/L. Based on this, the nominal quantity of the test item in the test samples was 10.1 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.
No test item was detected in the pre-treated samples from the blank mixture.
Shake flask method using 0.1 M NaOH as aqueous phase
The analysed concentration of the stock solution was 4.98 g/L. Based on this, the nominal quantity of the test item in the test samples was 10.0 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.
No test item was detected in the pre-treated samples from the blank mixture. - Conclusions:
- The shake flask method using a buffer at pH 7 and 0.1 M sodium hydroxide as aqueous phase, was applied for the determination of the partition coefficient (Pow) of JNJ-130806-AAA (T000750).
The Pow value of the test item at 20°C was 3.6 at pH 7.1 and 5.1 E2 at pH 12.5.
This corresponds with a log Pow value of 0.6 at pH 7.1 and 2.7 at pH 12.5.
Reference
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 1.09 | 0.299 | 3.7 | 3.6 | 0.6 | 7.1 | |||
| 1:1 | 1.11 | 0.315 | 3.5 | 0.5 | 7.1 | ||||
| 1:2 | 1.45 | 0.383 | 3.8 | 3.8 | 0.6 | 7.1 | |||
| 1:2 | 1.48 | 0.385 | 3.8 | 0.6 | 7.1 | ||||
| 2:1 | 0.867 | 0.250 | 3.5 | 3.5 | 0.5 | 7.1 | |||
| 2:1 | 0.912 | 0.258 | 3.5 | 0.5 | 7.1 | ||||
| Mean | 3.6 | 0.6 | |||||||
| Standard deviation | 1.5 x 10^(-1) | 0.6 | |||||||
Recovery was between 79 and 89%.
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 1.52 | 0.00297 | 5.1 x 10² | 5.1 x 10² | 2.7 | 12.5 | |||
| 1:1 | 1.55 | 0.00302 | 5.1 x 10² | 2.7 | 12.5 | ||||
| 1:2 | 2.33 | 0.00417 | 5.6 x 10² | 5.6 x 10² | 2.7 | 12.5 | |||
| 1:2 | 2.41 | 0.00428 | 5.6 x 10² | 2.7 | 12.5 | ||||
| 2:1 | 1.15 | 0.00265 | 4.3 x 10² | 4.4 x 10² | 2.6 | 12.5 | |||
| 2:1 | 1.13 | 0.00249 | 4.5 x 10² | 2.7 | 12.5 | ||||
| Mean | 5.1 x 10² | 2.7 | |||||||
| Standard deviation | 5.3 x 101 | ||||||||
Recovery was between 91 and 97%.
Description of key information
The partition coefficient of T000750 was determined in a GLP study performed according to OECD Guideline 107, EU Method A.8. and EPA OPPTS 830.7550 (K1, Brekelmans, 2017).
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow). The Pow value of the test item at 20°C and pH 7 was 3.6. This corresponds to a log Pow value of 0.6. The Pow value of the test item at 20°C and pH 12.5 was 5.1 x 10². This corresponds to a log Pow value of 2.7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.6
- at the temperature of:
- 20 °C
Additional information
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