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EC number: 812-029-3 | CAS number: 116713-40-7
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:
- 2019-03-19
- 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:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.3
- Temp.:
- 20 °C
- pH:
- 6
- Conclusions:
- The partition coefficient of the test item was determined to be logPow 6.3 at 20 °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. The test item was dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 75:25 % (v/v) and injected as single solutions twice. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. 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 mean partition coefficient of the test item was determined to be logPow = 6.3.
Reference
The results from the HPLC method are summarized below.
Determination of the dead time to
Dead time |
tR / min |
tR/ min |
tR / min |
Formamide |
1.05 |
1.05 |
105 |
Calibration data 1st injection
Calibration substance |
tR / min k |
log k |
log Pow |
|
2-Butanone |
1.24 |
0.18 |
-0.75 |
0.3 |
Acetanilide |
1.32 |
0.25 |
-0.59 |
1.0 |
Cinnamyl alcohol |
1.59 |
0.51 |
-0.30 |
1.9 |
2,6-Dichlorobenzonitrile |
2.02 |
0.92 |
-0.04 |
2.6 |
Allyl phenyl ether |
2.93 |
1.78 |
0.25 |
2.9 |
Benzophenone |
2.63 |
1.49 |
0.17 |
3.2 |
Cumene |
5.48 |
4.20 |
0.62 |
3.7 |
Diphenyl ether |
5.03 |
3.77 |
0.58 |
4.2 |
Fluoranthene |
10.44 |
8.90 |
0.95 |
5.1 |
4,4'-DDT |
26.67 |
24.30 |
1.39 |
6.5 |
Regression: logPow = a + b * logk
Parameters:
a
= 2.518
b = 2.723
r2= 0.9817
log Pow of the test item - 1st injection
|
tR / min |
k |
log k |
log Pow |
Test item |
27.62 |
25.20 |
1.40 |
6.3 |
Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log Pow4> |
2-Butanone |
1.24 |
0.18 |
-0.75 |
0.3 |
Acetanilide |
1.32 |
0.25 |
-0.59 |
1.0 |
Cinnamyl alcohol |
1.59 |
0.51 |
-0.30 |
1.9 |
2,6-Dichlorobenzonitrile |
2.02 |
0.92 |
-0.04 |
2.6 |
Allyl phenyl ether |
2.93 |
1.78 |
0.25 |
2.9 |
Benzophenone |
2.63 |
1.50 |
0.18 |
3.2 |
Cumene |
5.49 |
4.20 |
0.62 |
3.7 |
Diphenyi ether |
5.02 |
3.77 |
0.58 |
4.2 |
Fluoranthene |
10.45 |
8.91 |
0.95 |
5.1 |
4,4'-DDT |
26.71 |
24.34 |
1.39 |
6.5 |
Regression:
logPow = a + b* logk
Parameters:
a
= 2.516
b = 2.725
r2 = 0.9817
log Pow°of the test item - 2nd injection
|
tR / min |
k |
log k |
log Pow |
Test item |
27.65 |
25.23 |
1.40 |
6.3 |
Within two injections the partition coefficient Pow of the test item was determined to be: log Pow = 6.3
Description of key information
The partition coefficient of the test item was determined to be logPow 6.3 at 20 °C.
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 (reference 4.7 -1). The test item was dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 75:25 % (v/v) and injected as single solutions twice. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. 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 mean partition coefficient of the test item was determined to be logPow = 6.3.
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