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EC number: 228-800-7 | CAS number: 6359-50-8
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:
- April 06, 2018 - April 19, 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
- 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:
- 1
- Temp.:
- 25 °C
- pH:
- 5
- Executive summary:
The partition coefficient n-octanol/water of the test item at pH 5 was determined according to the HPLC method.
It was found to be:
log POW = 1.0
Reference
Preliminary visual estimation of the n-octanol solubility
Different amounts of the test item were stirred with increasing volumes of n-octanol at room temperature and visually checked for any undissolved parts.
Table2: Results of the preliminary visual estimation of the n-octanol solubility
Added amount of test item / mg |
Total amount of test item / mg |
Total volume of n-octanol / ml |
Stirring time / min |
Appearance of mixture |
|||||
13.4 |
13.4 |
10 |
10 |
dissolved |
|||||
116.8 |
116.8 |
2.5 |
20 |
dissolved |
|||||
48.0 |
164.8 |
2.5 |
30 |
dissolved |
|||||
54.4 |
219.2 |
2.5 |
35 |
dissolved |
|||||
153.9 |
373.1 |
2.5 |
60 |
dissolved |
|||||
198.7 |
571.8 |
2.5 |
3 d |
Not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was within the range 149 – 229 g/L (without correction for the purity).
Calculation of the partition coefficient log POW from the preliminary test
The partition coefficient POWmay be estimated from the saturation concentrations in n-octanol and water. The estimated partition coefficient was calculated with the water solubility data determined in project 20170187.05 (cS = 21 g/L) and the data obtained above. It was calculated to be: log POW < 1. 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 inTable3to Table 7.
Table3: Determination of the dead time t0
Dead time marker |
tR / min 1st injection |
tR / min 2st injection |
tR / min |
Formamide |
1.22 |
1.22 |
1.22 |
Table4: Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log POW 1) |
2-Butanone |
1.41 |
0.15 |
-0.83 |
0.3 |
Cinnamyl alcohol |
1.73 |
0.41 |
-0.38 |
1.9 |
2,6-Dichlorobenzonitrile |
2.14 |
0.75 |
-0.12 |
2.6 |
Allyl phenyl ether |
3.00 |
1.46 |
0.16 |
2.9 |
Benzophenone |
2.72 |
1.22 |
0.09 |
3.2 |
Cumene |
5.43 |
3.44 |
0.54 |
4.2 |
Diphenyl ether |
4.99 |
3.08 |
0.49 |
4.2 |
1)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.7085
b = 2.592
r2= 0.9513
Table5: log POWof the test item – 1stinjection
Test item |
tR/ min |
k |
log k |
log POW |
Basic Yellow 21 Chloride |
1.49 |
0.22 |
-0.66 |
1.0 |
Table6: Calibration data 2ndinjection
Calibration substance |
tR / min |
k |
log k |
log POW 4) |
2-Butanone |
1.41 |
0.15 |
-0.82 |
0.3 |
Cinnamyl alcohol |
1.73 |
0.41 |
-0.38 |
1.9 |
2,6-Dichlorobenzonitrile |
2.14 |
0.75 |
-0.12 |
2.6 |
Allyl phenyl ether |
3.01 |
1.46 |
0.16 |
2.9 |
Benzophenone |
2.72 |
1.22 |
0.09 |
3.2 |
Cumene |
5.43 |
3.44 |
0.54 |
4.2 |
Diphenyl ether |
5.00 |
3.08 |
0.49 |
4.2 |
4)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.7051
b = 2.596
r2= 0.9512
Table7: log POWof the test item – 2nd injection
Test item |
tR/ min |
k |
log k |
log POW |
Basic Yellow 21 Chloride |
1.49 |
0.22 |
-0.66 |
1.0 |
The partition coefficient POW of the test item at pH 5 was determined to be:
log POW= 1.0
Description of key information
The partition coefficient n-octanol/water of the test item at pH 5 was determined according to the HPLC method.
It was found to be:
log POW = 1.0
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1
- at the temperature of:
- 25 °C
Additional information
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