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EC number: 821-885-7 | CAS number: 1820028-80-5
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:
- 2018-11-14
- 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)
- 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:
- 4
- Temp.:
- 20 °C
- pH:
- 6.2
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined to be log Pow = 4.0.
- 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 4.0.
Reference
Preliminary estimation of the n-octanol partition coefficient Pow
The program KOWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was 4.7. 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
Calibration data 1st injection
Calibration substance |
tR / min |
k |
logk |
log Pow |
2-Butanone |
1.22 |
0.18 |
-0.76 |
0.3 |
Acetanilide |
1.29 |
0.24 |
-0.63 |
1.0 |
Cinnamyl alcohol |
1.52 |
0.46 |
-0.33 |
1.9 |
2,6-Dichlorobenzonitrile |
1.92 |
0.84 |
-0.07 |
2.6 |
Allyl phenyl ether |
2.72 |
1.62 |
0.21 |
2.9 |
Benzophenone |
2.46 |
1.37 |
0.14 |
3.2 |
Cumene |
4.96 |
3.76 |
0.58 |
3.7 |
Diphenyl ether |
4.55 |
3.37 |
0.53 |
4.2 |
Fluoranthene |
9.26 |
7.90 |
0.90 |
5.1 |
4,4'-DDT |
22.50 |
20.64 |
1.31 |
6.5 |
Regression: logPow = a + b- logk
Parameters: a = 2.620, b = 2.782, r2 = 0.9805
Table 4: log Powof the test item - 1st injection
Test item |
tR / min |
k |
log k |
log Pow |
|
4.31 |
3.15 |
0.50 |
4.0 |
Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log Pow |
2-Butanone |
1.22 |
0.17 |
-0.77 |
0.3 |
Acetanilide |
1.29 |
0.24 |
-0.63 |
1.0 |
Cinnamyl alcohol |
1.52 |
0.46 |
-0.33 |
1.9 |
2,6-Dichlorobenzonitrile |
1.92 |
0.84 |
-0.07 |
2.6 |
Allyl phenyl ether |
2.73 |
1.62 |
0.21 |
2.9 |
Benzophenone |
2.47 |
1.37 |
0.14 |
3.2 |
Cumene |
4.96 |
3.77 |
0.58 |
3.7 |
Diphenyl ether |
4.55 |
3.38 |
0.53 |
4.2 |
Fluoranthene |
9.29 |
7.93 |
0.90 |
5.1 |
4,4'-DDT |
22.58 |
20.71 |
1.32 |
6.5 |
Regression: logPow = a + b- logk
parameters: a = 2.623, b = 2.773, r2 = 0.9808
log Pow of the test item - 2nd injection
Test item |
tR / min |
k |
log k |
log Pow |
|
4.32 |
3.16 |
0.50 |
4.0 |
The partition coefficient Pow of the test item was determined to be: log Pow = 4.0
Description of key information
The partition coefficient n-octanol/water of the test item was determined to be log Pow = 4.0 (reference 4.7-1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4
- 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 4.0.
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