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EC number: 265-967-5 | CAS number: 65894-76-0
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:
- 28 July 2017 to 05 October 2017
- 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:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- 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:
- 697
- Temp.:
- 30 °C
- Remarks on result:
- other: pH not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.84
- Temp.:
- 30 °C
- Remarks on result:
- other: pH not specified
- Details on results:
- PRELIMINARY ESTIMATE
- Estimated log10 Pow: 1.83
MAIN TEST
- Calibration curve: The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in Tables 1 and 2.
- Partition coefficient of the sample: The retention times, capacity factors and log10 Pow values determined for the main sample peak are shown in Table 3.
Mean log10 Pow: 2.84
Partition coefficient: 697
DISCUSSION
- The result from the preliminary estimate indicated that the HPLC method was suitable for the determination of the partition coefficient for this test material.
- Since the test material does not present any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was necessary to ensure that the test material was analysed in its non-ionised form.
- The calibration curve for the reference standards showed good first order correlation and the chromatography of the test material showed several peaks with reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the test.
- However, based on the chromatographic data, the test material was not stable during the test procedure. The sample peaks at approximately 2.8 and 3.8 minutes have been attributed to degradation and the peak at approximately 15 minutes has been attributed to an impurity. The result for the partition coefficient has therefore been calculated based on the main test material peak, at approximately 6.2 minutes. - Conclusions:
- Under the conditions of this study the partition coefficient of the test material has been determined to be 697, log10 Pow 2.84.
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.8, under GLP conditions.
The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low percentage of polar groups was used. The mobile phase contained at least 25 % aqueous phase.
The result from the preliminary estimate (log10 Pow: 1.83) indicated that the HPLC method was suitable for the determination of the partition coefficient for this test material.
The calibration curve for the reference standards showed good first order correlation and the chromatography of the test material showed several peaks with reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the test. However, based on the chromatographic data, the test material was not stable during the test procedure. The sample peaks at approximately 2.8 and 3.8 minutes have been attributed to degradation and the peak at approximately 15 minutes has been attributed to an impurity. The result for the partition coefficient has therefore been calculated based on the main test material peak, at approximately 6.2 minutes.
Under the conditions of this study the partition coefficient of the test material has been determined to be 697, log10 Pow 2.84.
Reference
Table 1: Retention times of the dead time
Dead Time |
Retention Time (min) |
||
Injection 1 |
Injection 2 |
Mean |
|
Thiourea |
1.361 |
1.361 |
1.361 |
Table 2: Retention times, capacity factors (k') and log10 Pow values for the reference standards
Standard |
Retention Time (min) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
1.647 |
1.642 |
1.645 |
0.209 |
-0.680 |
0.3 |
Benzyl alcohol |
1.953 |
1.948 |
1.951 |
0.434 |
-0.363 |
1.1 |
Benzonitrile |
2.371 |
2.366 |
2.369 |
0.741 |
-0.130 |
1.6 |
Benzene |
3.994 |
3.989 |
3.992 |
1.93 |
0.286 |
2.1 |
Toluene |
6.569 |
6.569 |
6.569 |
3.83 |
0.583 |
2.7 |
Naphthalene |
10.680 |
10.675 |
10.678 |
6.85 |
0.836 |
3.6 |
Table 3: Retention times, capacity factors and log10 Pow values for the test material sample main peak
Injection |
Retention Time (min) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
1 |
6.195 |
3.55 |
0.551 |
2.84 |
2 |
6.200 |
3.56 |
0.551 |
2.84 |
Description of key information
Under the conditions of this study the partition coefficient of the test material has been determined to be 697, log10 Pow 2.84.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.84
- at the temperature of:
- 30 °C
Additional information
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117 and EU Method A.8, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low percentage of polar groups was used. The mobile phase contained at least 25 % aqueous phase.
The result from the preliminary estimate (log10 Pow: 1.83) indicated that the HPLC method was suitable for the determination of the partition coefficient for this test material.
The calibration curve for the reference standards showed good first order correlation and the chromatography of the test material showed several peaks with reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the test. However, based on the chromatographic data, the test material was not stable during the test procedure. The sample peaks at approximately 2.8 and 3.8 minutes have been attributed to degradation and the peak at approximately 15 minutes has been attributed to an impurity. The result for the partition coefficient has therefore been calculated based on the main test material peak, at approximately 6.2 minutes.
Under the conditions of this study the partition coefficient of the test material has been determined to be 697, log10 Pow 2.84.
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