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EC number: 228-667-5 | CAS number: 6320-03-2
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 February 8th to February 12th, 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
- Type:
- log Pow
- Partition coefficient:
- 2.91
- Temp.:
- 20 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.96
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- -1.01
- Temp.:
- 20 °C
- pH:
- 10
- Conclusions:
- The partition coefficient for the test substance at 20.0ºC is: logPow = 2.91 ± 0.13 at pH 4.0, logPow = 1.96 ± 0.02 at pH 7.0, and logPow = -1.01 ± 0.04 at pH 10.0.
- Executive summary:
The determination of partition coefficient 1-octanol/water of the test substance at three pH values was carried out according to OECD TG 107 and EU A.8, shake flask method (GLP study). Taking into account the solubility of the test substance in water and its solubility in 1-octanol, the partition coefficient was calculated. The partition coefficients for o-chlobenzenethiol at 20.0ºC and three pH values are: logPow = 2.91 ± 0.13 at pH 4.0, logPow = 1.96 ± 0.02 at pH 7.0, and logPow = -1.01 ± 0.04 at pH 10.0.
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 |
741.08 |
806.75 |
610.46 |
613.00 |
1038.86 |
1187.00
|
log Pow= log(C1-octanol/Cwater) |
2.87 |
2.91 |
2.79 |
2.79 |
3.02 |
3.07 |
Average log Pow + standard deviation |
2.89±0.04 |
2.79±0.00 |
3.05±0.04 |
|||
Average log Pow + standard deviation |
2.91±0.13 |
|||||
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 |
88.68 |
87.26 |
95.29 |
94.09 |
85.20 |
86.64 |
log Pow= log(C1-octanol/Cwater) |
1.95 |
1.94 |
1.98 |
1.97 |
1.93 |
1.94 |
Average log Pow + standard deviation |
1.95±0.01 |
1.98±0.01 |
1.94±0.01 |
|||
Average log Pow + standard deviation |
1.96±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 |
0.098 |
0.096 |
0.089 |
0.090 |
0.110 |
0.108 |
log Pow= log(C1-octanol/Cwater) |
-1.01 |
-1.02 |
-1.05 |
-1.05 |
-0.96 |
-0.97 |
Average log Pow + standard deviation |
-1.02±0.01 |
-1.05±0.00 |
-0.97±0.01 |
|||
Average log Pow + standard deviation |
-1.01±0.04 |
|||||
Description of key information
Key study. Method according to OECD 107 / EU A.8 (shake flask method), GLP study. The partition coefficients for o-chlobenzenethiol at 20.0ºC and three pH values are: logPow = 2.91 ± 0.13 at pH 4.0, logPow = 1.96 ± 0.02 at pH 7.0, and logPow = -1.01 ± 0.04 at pH 10.0.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.96
- at the temperature of:
- 20 °C
Additional information
The determination of partition coefficient 1-octanol/water of the test substance at three pH values was carried out according to OECD TG 107 and EU A.8, shake flask method (GLP study). Taking into account the solubility of the test substance in water and its solubility in 1-octanol, the partition coefficient was calculated. The partition coefficients for o-chlobenzenethiol at 20.0ºC and three pH values are: logPow = 2.91 ± 0.13 at pH 4.0, logPow = 1.96 ± 0.02 at pH 7.0, and logPow = -1.01 ± 0.04 at pH 10.0.
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