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EC number: 678-161-7 | CAS number: 102113-98-4
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:
- September 30 to October 04, 2019
- 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:
- yes
- Remarks:
- According to the guideline the minimum water content in the mobile phase should be 25 % (v/v). As the solubility of the test item in water is very low the content of water had to be reduced to 10 % (v/v).
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- 6.3
- Temp.:
- 20 °C
- pH:
- 5.3
- Details on results:
- The partition coefficient Pow of the test item was determined to be: log Pow = 6.3
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined to be log Pow = 6.3.
- 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. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The partition coefficient n-octanol/water of the test item was determined to be log Pow 6.3.
Reference
Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log pow |
4-Acetylpyridine |
1.12 |
0.08 |
-1.12 |
0.5 |
Benzonitrile |
1.19 |
0.14 |
-0.85 |
1.6 |
4-Chloroaniline |
1.19 |
0.14 |
-0.85 |
1.8 |
Atrazine |
1.35 |
0.29 |
-0.53 |
2.6 |
Diphenylamine |
1.51 |
0.45 |
-0.35 |
3.4 |
2,6-Diphenylpyridine |
2.21 |
1.13 |
0.05 |
4.9 |
4,4'-DDT |
3.17 |
2.04 |
0.31 |
6.5 |
Regression: LogPow - a + b • logk
Parameters: a = 4.940 b = 3.986 r2 = 0.9885
log Pow of the test item - 1st injection
Test item |
tR/ min |
k |
log k |
log Pow |
|
3.34 |
2.21 |
034 |
6.3 |
Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log Pow |
4-Acetylpyridine |
1.12 |
0.08 |
-1.11 |
0.5 |
Benzonitrile |
1.19 |
0.14 |
-0.85 |
1.6 |
4-Chloroaniline |
1.19 |
0.14 |
-0.85 |
1.8 |
Atrazine |
1.35 |
0.29 |
-0.53 |
2.6 |
Diphenylamine |
1.51 |
0.45 |
-0.34 |
3.4 |
2,6-Diphenylpyridine |
2.22 |
1.14 |
0.06 |
4.9 |
4,4-DDT |
3.16 |
2.04 |
0.31 |
6.5 |
Regression: logPow = a + b- logk
Parameters: a = 4.936 b = 4.005 r2 = 0.9883
log Pow of the test item - 2nd injection
Test item |
tR / min |
k |
log k |
log Pow |
|
3.36 |
2.23 |
0.35 |
6.3 |
The partition coefficient Pow of the test item was determined to be: log Pow = 6.3
Description of key information
The partition coefficient n-octanol/water of the test item was determined to be log Pow = 6.3 (reference 4.7 -1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.3
- at the temperature of:
- 20 °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. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The partition coefficient n-octanol/water of the test item was determined to be log Pow 6.3.
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