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EC number: 600-065-0 | CAS number: 1003218-40-3
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:
- 10.08.2017
- 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).
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - 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:
- 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:
- 6.4
- Details on results:
- The partition coefficient Pow of the test item was determined to be: log Pow = 10.6 (extrapolated).
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined to be logPow > 6.5.
- 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 logPow was above the highest log Pow value of calibration substances (6.5) and was extrapolated to be 10.6. As the logPow was outside of the calibration range and the applicablity domain of the method, it was concluded that the logPow of the test item was above 6.5 at 20 °C.
Reference
Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log Pow |
2-Butanone |
1.13 |
0.11 |
-0.96 |
0.3 |
Acetanilide |
1.14 |
0.12 |
-0.93 |
1.0 |
Cinnamyl alcohol |
1.21 |
0.18 |
-0.74 |
1.9 |
2,6-Dichlorobenzonitrile |
1.34 |
0.31 |
-0.51 |
2.6 |
Allyl phenyl ether |
1.57 |
0.53 |
-0.27 |
2.9 |
Benzophenone |
1.49 |
0.46 |
-0.34 |
32 |
Cumene |
2.05 |
1.00 |
0.00 |
3 7 |
Diphenyl ether |
1.90 |
0.86 |
-0.07 |
4.2 |
Fluoranthene |
2.83 |
1.76 |
0.25 |
5.1 |
4,4'-DDT |
3.38 |
2.31 |
0.36 |
6.5 |
Regression: logPow =a+b x logk
Parameters: a = 4.387 b = 3.873 r2 = 0.9480
log Pow of the test item – 1st injection
Test item |
tR / min |
k |
log k |
log Pow |
42.62 |
40.70 |
1.61 |
> 6.5 (10.6) |
above the highest log Pow value of calibration substances (4,4'-DDT) via extrapolation
Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log Pow4' |
2-Butanone |
1.14 |
0.11 |
-0 96 |
0.3 |
Acetanilide |
1.14 |
0.12 |
-0.93 |
1.0 |
Cinnamyl alcohol |
1.21 |
0.18 |
-0.74 |
1.9 |
2,6-Dichlorobenzonitrile |
1.34 |
0.31 |
-0.51 |
2.6 |
Allyl phenyl ether |
1.57 |
0.53 |
-0.27 |
2.9 |
Benzophenone |
1.49 |
0.46 |
-0.34 |
3.2 |
Cumene |
2.05 |
1.00 |
0.00 |
37 |
Diphenyl ether |
1.90 |
0.86 |
-0.07 |
4.2 |
Fluoranthene |
2.82 |
1.76 |
0.25 |
5.1 |
4,4'-DDT |
3.37 |
2.30 |
0.36 |
6.5 |
Regression: logPow =a+b x log k
Parameters: a = 4.387, b = 3.902, r2 = 0.9485
log Pow of the test item - 2nd injection
|
tR / min |
k |
log k |
log P0w |
Test item |
42.50 |
40.59 |
1.61 |
> 6.5 |
above the highest log P0w value of calibration substances (4,4-DDT), via extrapolation
The partition coefficient P0w of the test item was determined to be: log Pow > 6.5, (log Pow=10.6)
Description of key information
The partition coefficient n-octanol/water of the test item was determined to be logPow > 6.5 (reference 4.7 -1).
Key value for chemical safety assessment
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 logPow was above the highest log Pow value of calibration substances (6.5) and was extrapolated to be 10.6. As the logPow was outside of the calibration range and the applicablity domain of the method, it was concluded that the logPow of the test item was above 6.5 at 20 °C.
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