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EC number: 915-634-1 | CAS number: -
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:
- 31 March 2016
- 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
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of Inspection: 23-24 May 2013; Signed on: 16 September 2013
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: Second peak at 5.764 minutes
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: First peak at 5.528 minutes
- Details on results:
- The determination was performed at 35°C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
- Conclusions:
- The Partition Coefficient n-octanol/water of test item was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117, EU Method A.8 (Partition Coefficient - HPLC Method) and EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography). The average retention time of test item is 5.528 minutes, corresponding to a partition coefficient (log value) of 3.4. Therefore, Partition coefficient n-octanol/water of test item is log KOW = 3.4.
- Executive summary:
The Partition Coefficient n-octanol/water of test item was determined according to the OECD 117, EU Method A.8 guidelines using the HPLC method.
The octanol/water partition coefficient of test item was calculated as 3.4.
Reference
Table 4.7/1: Partition coefficient determination by reverse-phase HPLC
|
Log Pow |
tR1 |
tR2 |
tRm |
k |
log k |
References substance |
||||||
Thiourea |
|
2.182 |
2.181 |
2.18 |
|
|
Benzyl alcohol |
1.1 |
2.6 |
2.599 |
2.6 |
0.192 |
-0.718 |
Benzene |
2.1 |
3.65 |
3.648 |
3.65 |
0.673 |
-0.172 |
Toluene |
2.7 |
4.463 |
4.462 |
4.46 |
1.046 |
0.019 |
1,4-Dichlorobenzene |
3.4 |
5.436 |
5.435 |
5.44 |
1.492 |
0.174 |
Cumene |
3.7 |
6.423 |
6.423 |
6.42 |
1.944 |
0.289 |
1,2,4-trichlorobenzene |
4.2 |
8.008 |
8.009 |
8.01 |
2.671 |
0.427 |
Test item (peak 1) |
|
5.528 |
5.528 |
5.528 |
1.534 |
0.1858 |
Test item (peak 2) |
|
5.763 |
5.764 |
5.764 |
1.642 |
0.2154 |
tR1, tR2, tRm: retention times (1rst measurement, 2nd measurement, average)
k = (tR/t0)-1: capacity factor, t0: "dead time", i.e. retention time of thiourea
Linear regression parameters: log Pow = a * log k + b
Correlation coefficient r = 0.9840 a = 2.7349 b = 2.8581
Description of key information
Partition coefficient of test item was determined to be 3.4 by HPLC method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.4
Additional information
A reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. It is considered as a key study.
The HPLC determination was performed at 35°C (temperature of the column), but the log Kow value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
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