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EC number: 237-331-7 | CAS number: 13749-61-6
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: 17 May 2012, Experimental Completion Date: 03 July 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study conducted to GLP and in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not effect the quality of the relevant results.
- 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
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 0.491
- Temp.:
- 30 °C
- Remarks on result:
- other: The partition coefficient of the test item has been determined to be 3.10, log10 Pow 0.491.
- Conclusions:
- The partition coefficient of the test item has been determined to be 3.10, log10 Pow 0.491.
- Executive summary:
Partition Coefficient
Method
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 and Method 830.7570 of the OPPTS Guidelines.
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 3.10, log10Pow 0.491.
Reference
Results
Preliminary estimate
The log10Powwas
calculated to be: 1.11
The full KOWWIN calculation is presented in Appendix 2 - Attachment 2 (attached
background material)
Definitive test
Please see Attachment 3 (attached background material) for the Typical Chromatography.
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10Pow values for the reference standards are shown in the following tables:
Table 3.18
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.867 |
1.867 |
1.867 |
Table 3.19
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
2-Butanone |
2.447 |
2.447 |
2.447 |
0.311 |
-0.508 |
0.3 |
Benzene |
2.973 |
2.980 |
2.977 |
0.595 |
-0.226 |
1.1 |
Naphthalene |
3.873 |
3.880 |
3.877 |
1.077 |
3.21 x 10-2 |
1.6 |
Phenanthrene |
6.250 |
6.270 |
6.260 |
2.354 |
0.372 |
2.1 |
Triphenylamine |
10.013 |
10.053 |
10.033 |
4.375 |
0.641 |
2.7 |
DDT |
18.200 |
18.263 |
18.232 |
8.767 |
0.943 |
3.6 |
Partition coefficient of sample
The retention times, capacity factor and log10Pow value determined for the sample are shown in the following table:
Table 3.20
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
1 |
2.540 |
0.361 |
-0.443 |
0.491 |
2 |
2.540 |
0.361 |
-0.443 |
0.491 |
Mean log10Pow: 0.491
Partition coefficient: 3.10
Description of key information
The partition coefficient of the test item has been determined to be 3.10, log10 Pow 0.491.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.491
- at the temperature of:
- 30 °C
Additional 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 and Method 830.7570 of the OPPTS Guidelines.
The test item had no dissociation constants within the environmentally relevant pH range.
The partition coefficient of the test item has been determined to be 3.10, log10Pow 0.491.
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