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EC number: 935-976-5 | 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:
- 31.08.2016 - 09.09.2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- pH:
- 6.1
- Remarks on result:
- other: extrapolated value: 9.8
- Details on results:
- The log Pow was determined to >6.5. It was extrapolated to be 9.8.
- Conclusions:
- The partition coefficient of the test item was estimated to be 9.8 at 25 °C.
- Executive summary:
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. Using Kowwin (part of EPI Suite) the log Pow was estimated to be 11.6. Using the HPLC method for the main test, the value found for the partition coefficients n-octanol/water was above the highest log Pow values of the calibration curve, therefore, it was determined to be >6.5. After extrapolation the log Pow for the test item was estimated to be 9.8.
Reference
Calculation of the partition coefficient log Pow from the preliminary test
The log Pow of the test item was calculated with KOWWIN (part of EPI Suite) to be 11.6.
HPLC-Method
Table 1. Determination of the Dead Time t0
Dead time marker |
tR in min 1. measurement |
tR in min 2. measurement |
tR in min mean |
Formamide |
1.05 |
1.05 |
1.05 |
Table 2. Calibration data first injection
Calibration substance |
mean tR (min) |
k |
log k |
log Pow |
2-Butanone |
1.16 |
0.10 |
-0.98 |
0.3 |
Acetanilide |
1.17 |
0.11 |
-0.95 |
1.0 |
Cinnamyl alcohol |
1.23 |
0.17 |
-0.76 |
1.9 |
2,6-Dicholoro- benzonitrile |
1.36 |
0.29 |
-0.54 |
2.6 |
Allyl phenyl ether |
1.57 |
0.49 |
-0.31 |
2.9 |
Benzophenone |
1.50 |
0.43 |
-0.37 |
3.2 |
Cumene |
2.02 |
0.93 |
-0.03 |
3.7 |
Diphenyl ether |
1.89 |
0.80 |
-0.10 |
4.2 |
Fluoroanthene |
2.76 |
1.62 |
0.21 |
5.1 |
4,4'-DDT |
3.26 |
2.10 |
0.32 |
6.5 |
Regression:
logPow = a + b * logk
Parameters: a = 4.5235, b = 3.937, r2 = 0.9491
Table 3. log Pow of the test item - first injection
|
tR (min) |
k |
logk |
log Pow |
Test Item |
24.10 |
21.93 |
1.34 |
>6.5* |
*
above the highest log Pow value of calibration substances (4,4'-DDT)
**via extrapolation
Table 4. Calibration data second injection
Calibration substance |
mean tR (min) |
k |
log k |
log Pow |
2-Butanone |
1.16 |
0.10 |
-0.98 |
0.3 |
Acetanilide |
1.17 |
0.11 |
-0.95 |
1.0 |
Cinnamyl alcohol |
1.23 |
0.17 |
-0.76 |
1.9 |
2,6-Dicholoro- benzonitrile |
1.36 |
0.29 |
-0.53 |
2.6 |
Allyl phenyl ether |
1.57 |
0.50 |
-0.30 |
2.9 |
Benzophenone |
1.50 |
0.43 |
-0.37 |
3.2 |
Cumene |
2.03 |
0.93 |
-0.03 |
3.7 |
Diphenyl ether |
1.89 |
0.80 |
-0.10 |
4.2 |
Fluoroanthene |
2.76 |
1.63 |
0.21 |
5.1 |
4,4'-DDT |
3.27 |
2.11 |
0.33 |
6.5 |
Regression:
logPow = a + b * logk
Parameters: a = 4.513, b = 3.936, r2 = 0.9490
Table 5. log Pow of the test item - second injection
|
tR (min) |
k |
logk |
log Pow |
Test Item |
25.07 |
22.85 |
1.36 |
>6.5* |
*
above the highest log Pow value of calibration substances (4,4'-DDT)
**via extrapolation
The partition coefficient of the test item was determined to be >6.5 (extrapolated: 9.8).
Description of key information
The partition coefficient of the test item was estimated to be 9.8 at 25 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.8
- at the temperature of:
- 25 °C
Additional information
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. Using Kowwin (part of EPI Suite) the log Pow was estimated to be 11.6. Using the HPLC method for the main test, the value found for the partition coefficients n-octanol/water was above the highest log Pow values of the calibration curve, therefore, it was determined to be >6.5. After extrapolation the log Pow for the test item was estimated to be 9.8 (reference 4.7-1).
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