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EC number: 209-060-4 | CAS number: 554-12-1
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:
- 09 April 2018 to 13 April 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- yes
- Remarks:
- Please refer to "Principles of method if other than guideline" for further information
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 (Partition Coefficient (n-octanol/water), High Performance Chromatography Method)
- Version / remarks:
- 2016
- Deviations:
- yes
- Remarks:
- Please refer to "Principles of method if other than guideline" for further information
- Principles of method if other than guideline:
- The following deviations were recorded:
- The reference item of acetophenone was used after the expiry date of 31 March 2018 without any consequence.
- Due to an aberrant result, the reference item of aniline was not used for the calibration curve. The calibration curve was validated using five references instead of six as described in the OECD Guideline No. 117 (2004).
- The mobile phase used during the analytical method was different of the mixed solution used for the preparations: water/acetonitrile 65/35 instead of water/acetonitrile 50/50.
These deviations were not considered to have affected the quality or the interpretation of the results obtained. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Preparation of the test material solution: ca 0.2 g of test material was weighed (to the nearest 0.01 mg) into a 100 mL volumetric flask, a volume of 50 mL of acetonitrile was added and the volume was made up with water.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.8
- Temp.:
- 26.6 °C
- Remarks on result:
- other: no information on pH provided
- Conclusions:
- Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.
- Executive summary:
The n-octanol/water partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions.
Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.
Reference
Table 1: First run
Products |
Mean Retention Time (min) |
Value of the Capacity factor k |
Value of Log (k) |
Theorical value of Log (Pow) |
2-butanone |
4.327 |
1.0257 |
0.0110 |
0.3 |
4-acetylpyridine |
4.899 |
1.2935 |
0.1118 |
0.5 |
Acetophenone |
11.392 |
4.3333 |
0.6368 |
1.7 |
Methyl benzoate |
19.659 |
8.2037 |
0.9140 |
2.1 |
Benzophenone |
57.563 |
25.9490 |
1.4141 |
3.2 |
Mean t0 = 2.136 min
Using the Capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:
Log Pow = 2.0569 x log (k) + 0.2898 (r = 0.9986)
Test material |
Retention Time (min) |
Value of the Capacity factor k |
Value of Log (k) |
Value of |
5.903 |
1.7636 |
0.2464 |
0.8 |
Table 2: Second run
Products |
Mean Retention Time (min) |
Value of the Capacity factor k |
Value of Log (k) |
Theorical value of Log (Pow) |
2-butanone |
4.407 |
1.0632 |
0.0266 |
0.3 |
4-acetylpyridine |
4.987 |
1.3347 |
0.1254 |
0.5 |
Acetophenone |
11.610 |
4.4354 |
0.6469 |
1.7 |
Methyl benzoate |
20.007 |
8.3666 |
0.9225 |
2.1 |
Benzophenone |
58.578 |
26.4242 |
1.4220 |
3.2 |
Mean t0 = 2.136 min
Using the Capacity factor and the partition coefficient of the reference items, the following calibration curve was obtained:
Log Pow = 2.0681 x log (k) + 0.2598 (r = 0.9986)
Test material |
Retention Time (min) |
Value of the Capacity factor k |
Value of Log (k) |
Value of |
5.895 |
1.7598 |
0.2455 |
0.8 |
Description of key information
The n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.8
- at the temperature of:
- 26.6 °C
Additional information
The n-octanol/water partition coefficient of the test material was determined in accordance with the standardised guidelines OECD 117 and EU Method A.24, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
Under the conditions of the study the n-octanol/water partition coefficient (logPow) of the test material was determined to be 0.8.
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