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EC number: 246-042-5 | CAS number: 24155-42-8
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:
- From January 7th to January 13th, 2016.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.059
- Temp.:
- 20 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.31
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.36
- Temp.:
- 20 °C
- pH:
- 10
- Conclusions:
- The partition coefficient 1-octanol/water (log Pow) at 20.0 °C of α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol is: in buffer solution at pH 4.0, -0.054 ± 0.019; in buffer solution at pH 7.0, 2.31 ± 0.02; and in buffer solution at pH 10.0, 2.36 ± 0.07.
- Executive summary:
The determination of the test substance's partition coefficient 1-octanol/water at three pH values was carried out according to OECD TG 107 and EU A.8, shake flask method, with GLP. Taking into account the solubility of the test substance in water and its solubility in 1-octanol, the partition coefficient was calculated. The calculated value of logarithm to the base 10 of TSA partition coefficient 1-octanol/water (log Pow) at 20.0 °C is: in buffer solution at pH 4.0 is -0.054 ± 0.019; in buffer solution at pH 7.0 is 2.31 ± 0.02; and in buffer solution at pH 10.0 is 2.36 ± 0.07.
Reference
Table 4. Calculated values of logarithm to base 10 of partition coefficient 1-octanol/water at pH 4.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume 1-octanol phase/volume of water phase |
1:1 |
1:2 |
2:1 |
|||
Pow= C1-octanol/Cwater |
0.8416 |
0.8423 |
0.9184 |
0.9143 |
0.8753 |
0.9186 |
log Pow= log(C1-octanol/Cwater) |
-0.075 |
-0.075 |
-0.037 |
-0.039 |
-0.058 |
-0.037 |
Average log Pow + standard deviation |
-0.075±0.000 |
-0.038±0.001 |
-0.048±0.015 |
|||
Average log Pow + standard deviation |
-0.054±0.019 |
|||||
Table 5.Calculated values of logarithm to base 10 of partition coefficient 1-octanol/water at pH 7.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
|
Volume 1-octanol phase/volume of water phase |
1:1 |
2:1 |
1:2 |
||||
Pow= C1-octanol/Cwater |
202.4894 |
205.4130 |
200.2500 |
185.6923 |
210.9706 |
202.4571 |
|
log Pow= log(C1-octanol/Cwater) |
2.31 |
2.31 |
2.30 |
2.27 |
2.32 |
2.31 |
|
Average log Pow + standard deviation |
2.31±0.00 |
2.29±0.02 |
2.32±0.01 |
||||
Average log Pow + standard deviation |
2.31±0.02 |
||||||
Table 6.Calculated values of logarithm to base 10 of partition coefficient 1-octanol/water at pH 10.
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume 1-octanol phase/volume of water phase |
1:1 |
2:1 |
1:2 |
|||
Pow= C1-octanol/Cwater |
200.8163 |
219.9091 |
206.1471 |
216.9394 |
279.4808 |
264.0556 |
log Pow= log(C1-octanol/Cwater) |
2.30 |
2.34 |
2.31 |
2.34 |
2.45 |
2.42 |
Average log Pow + standard deviation |
2.32±0.03 |
2.33±0.02 |
2.44±0.02 |
|||
Average log Pow + standard deviation |
2.36±0.07 |
|||||
Description of key information
Key study. Method according to OECD TG 107/ EU Method A.8 (shake flask method), GLP study. The partition coefficient 1-octanol/water (log Pow) at 20.0 °C of the test item is -0.054 ± 0.019 at pH 4, 2.31 ± 0.02 at pH 7, and 2.36 ± 0.07 at pH 10.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.31
- at the temperature of:
- 20 °C
Additional information
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