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EC number: 439-910-1 | CAS number: 93705-66-9
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:
- 13 June 2006 to 05 July 2006
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 14 600
- pH:
- 6.6
- Remarks on result:
- other: column temperature was 30°C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.17
- pH:
- 6.6
- Remarks on result:
- other: column temperature was 30°C
- Conclusions:
- Under the conditions of the study the partition coefficient of the test material was determined to be 14600.
- Executive summary:
The octanol-water partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guideline EU Method A.8, under GLP conditions, according to the HPLC Method.
Under the conditions of the study the Pow of the test material was determined to be 14600, the Log10 Pow was determined to be 4.17.
Reference
Preliminary estimate
Approximate solubility in n-octanol: 0.163 g/L
Approximate solubility in water: < 0.0072 g/L
Approximate Pow > 22.7, Log10Pow >1.36
Calibration
The retention times of thiourea and the retention times, capacity factors (k) and log10 Pow values for the reference standards are shown in the following table:
Dead time/ standard |
Mean retention time (mins) |
Capacity factor (k) |
Log10 k |
Log10 Pow |
thiourea |
2.488 |
|
|
|
benzyl alcohol |
2.928 |
0.177 |
-0.752 |
1.1 |
benzonitrile |
3.368 |
0.954 |
-0.451 |
1.6 |
benzene |
4.158 |
0.6781 |
-0.173 |
2.1 |
toluene |
4.895 |
0.968 |
-1.43 x 10-2 |
2.7 |
naphthalene |
5.499 |
1.21 |
8.30 x 10-2 |
3.6 |
DDT |
15.694 |
5.31 |
0.725 |
6.5 |
The retention times, capacity factors and log10 Pow values determined for the sample are shown in the following table:
Injection |
Mean retention time (mins) |
Capacity factor (k) |
Log10 k |
Log10 Pow |
1 |
6.529 |
1.63 |
0.211 |
4.16 |
2 |
6.540 |
1.63 |
0.212 |
4.17 |
Description of key information
Under the conditions of the study the Pow of the test material was determined to be 14600, the Log10 Pow was determined to be 4.17.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.17
Additional information
The octanol-water partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guideline EU Method A.8, under GLP conditions, according to the HPLC Method. 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 Pow of the test material was determined to be 14600, the Log10 Pow was determined to be 4.17.
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