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EC number: 950-069-4 | 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:
- 01.03.2018
- 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- European Commission Regulation (EC) No. 440/2008 and No. 2016/266
- 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:
- 7.9
- Temp.:
- 25 °C
- pH:
- ca. 6
- Remarks on result:
- other: via extrapolation
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- pH:
- ca. 6
- Remarks on result:
- other: above highest value of standard
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow = >6.5 (7.9 via extrapolation)
- 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 HPLCmethod. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be aboveThe partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow >6.5 (7.9 via extrapolation)
Reference
Preliminary test:
Pre-estimation of the partition coefficient of the test item using a calculation method The program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was 8.37
Therefore, according to the guidelines, the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.
HPLC method
The results from the HPLC method are summarized in Table 1 to Table 5.
Table 1: Determination of the dead time t0
Dead time marker |
tR/min 1stinjection |
tR/min 2ndinjection |
tR/min 3rdinjection |
Formamide |
1.24 |
1.24 |
1.24 |
Table 2: Calibration data 1stinjection
Calibration substance |
tR/min |
k |
Log k |
Log Pow |
2-Butanone |
1.35 |
0.09 |
-1.04 |
0.3 |
Acetanilide |
1.35 |
0.09 |
-1.03 |
1.0 |
Cinnamyl alcohol |
1.41 |
0.14 |
-0.84 |
1.9 |
2,6-Dichlorobenzonitrile |
1.54 |
0.24 |
-0.61 |
2.6 |
Allyl phenyl ether |
1.75 |
0.42 |
-0.38 |
2.9 |
Benzophenone |
1.68 |
0.36 |
-0.45 |
3.2 |
Cumene |
2.22 |
0.80 |
-0.10 |
3.7 |
Diphenyl ether |
2.07 |
0.68 |
-0.17 |
4.2 |
Fluoranthene |
2.97 |
1.40 |
0.15 |
5.1 |
4,4'-DDT |
3.51 |
1.84 |
0.27 |
6.5 |
Regression: logPow= a+ b · log k
Parameters: a=4.781, b = 3.893, r2=0.9466
Table 3: Log Powof the test item 1stinjection
|
tR/min |
k |
Log k |
Log Pow |
Test item |
8.84 |
6.15 |
0.79 |
>6.5 (7.9*) |
* via extrapolation
Table 4: Calibration data 2ndinjection
Calibration substance |
tR/min |
k |
Log k |
Log Pow |
2-Butanone |
1.35 |
0.09 |
-1.05 |
0.3 |
Acetanilide |
1.35 |
0.09 |
-1.03 |
1.0 |
Cinnamyl alcohol |
1.41 |
0.14 |
-0.84 |
1.9 |
2,6-Dichlorobenzonitrile |
1.54 |
0.24 |
-0.61 |
2.6 |
Allyl phenyl ether |
1.75 |
0.42 |
-0.38 |
2.9 |
Benzophenone |
1.68 |
0.36 |
-0.45 |
3.2 |
Cumene |
2.22 |
0.80 |
-0.10 |
3.7 |
Diphenyl ether |
2.07 |
0.68 |
-0.17 |
4.2 |
Fluoranthene |
2.97 |
1.40 |
0.15 |
5.1 |
4,4'-DDT |
3.52 |
1.85 |
0.27 |
6.5 |
Regression: logPow= a+ b · log k
Parameters: a = 4.70, b = 3.892, r2=0.9472
Table 5: Log Powof the test item 2ndinjection
|
tR/min |
k |
Log k |
Log Pow |
Test item |
8.86 |
6.17 |
0.79 |
>6.5 (7.9*) |
* via extrapolation
Within two injections, the partition coefficient Pow of the test item was determined to be:
log Pow >6.5 (7.9 via extrapolation)
Description of key information
The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: It was found to be: log Pow >6.5 (7.9 via extrapolation)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.9
- 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 HPLCmethod. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be aboveThe partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow >6.5 (7.9 via extrapolation)
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