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EC number: 611-033-0 | CAS number: 536759-91-8
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:
- Experimental Starting Date: 25 April 2014 Experimental Completion Date: 03 June 2014
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.59
- Temp.:
- 23 °C
- pH:
- 6.57
- Remarks on result:
- other: HPLC calculation
- Remarks:
- no temperature reported; used room temperature
- Conclusions:
The partition coefficient of the test item has been determined to be 3.88 x 103, log10 Pow3.59.- Executive summary:
The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
The test system consisted of a high performance liquid chromatograph with a suitable detector (UV/). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.
Conclusion
The partition coefficient of the test item has been determined to be 3.88 x 103, log10 Pow3.59.
Reference
Results
Preliminary estimate
The log10Powwas calculated to be 1.46. The calculation is presented in Appendix4.
Definitive Test
For typical chromatography see Appendix 5 - Attachment 2 of this Summary.
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:
Table 3.13
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.526 |
1.506 |
1.516 |
Table 3.14
Standard |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
1.948 |
1.929 |
1.939 |
0.279 |
-0.555 |
0.3 |
Benzonitrile |
2.872 |
2.852 |
2.862 |
0.888 |
-5.17 x 10-2 |
1.6 |
Benzene |
5.083 |
5.053 |
5.068 |
2.34 |
0.370 |
2.1 |
Toluene |
8.615 |
8.576 |
8.596 |
4.67 |
0.669 |
2.7 |
Naphthalene |
14.057 |
13.980 |
14.018 |
8.25 |
0.916 |
3.6 |
Phenanthrene |
44.266 |
44.052 |
44.159 |
28.1 |
1.45 |
4.5 |
Partition coefficient of test item
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Table 3.15
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Log10Pow |
Pow |
1 |
16.662 |
9.99 |
1.00 |
3.59 |
3.59 |
3.88 x 103 |
2 |
16.676 |
10.0 |
1.00 |
3.59 |
Description of key information
The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
The test system consisted of a high performance liquid chromatograph with a suitable detector (UV/). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.
The partition coefficient of the test item has been determined to be 3.88 x 103, log10 Pow3.59.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.59
- at the temperature of:
- 23 °C
Additional information
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