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EC number: 257-885-3 | CAS number: 52372-39-1
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:
- January 17, 2018 - February 22, 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
- 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:
- 5.5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not determined
- Executive summary:
The partition coefficient n-octanol/water of the test item Disperse Red 277 was determined according to the HPLC method.
It was found to be:
log POW = 5.5
Reference
Preliminary visual estimation of the n-octanol solubility
Defined 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
Amount of test item / mg |
Added volume of n-octanol / mL |
Total volume of n-octanol / mL |
Stirring time / h |
Appearance of mixture |
|||||
0.106 |
10 |
10 |
1.3 |
Strongly cloudy solution |
|||||
40 |
50 |
1 |
Slightly cloudy solution |
||||||
50 |
100 |
~20 |
Slightly cloudy solution with sediments |
||||||
0.0042 |
50 |
50 |
~20 |
Nearly clear solution |
|||||
50 |
100 |
~3 |
dissolved |
According to this preliminary test the solubility of the test item in n-octanol was 42 – 106 mg/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 program KOWWIN (part of EPI Suite) was used for calculating the log POW of the test item. The calculated value was 2.1. 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 in Table3 to Table7.
Table3: Determination of the dead time t0
Dead time marker |
tR / min 1stinjection |
tR / min 2stinjection |
tR / min |
Formamide |
1.05 |
1.05 |
1.05 |
Table4: Calibration data 1stinjection
Calibration substance |
tR / min |
k |
log k |
log POW 1) |
2-Butanone |
1.25 |
0.19 |
-0.72 |
0.3 |
Acetanilide |
1.32 |
0.26 |
-0.59 |
1.0 |
Cinnamyl alcohol |
1.58 |
0.51 |
-0.29 |
1.9 |
2,6-Dichlorobenzonitrile |
2.01 |
0.92 |
-0.04 |
2.6 |
Allyl phenyl ether |
2.89 |
1.75 |
0.24 |
2.9 |
Benzophenone |
2.61 |
1.49 |
0.17 |
3.2 |
Cumene |
5.30 |
4.06 |
0.61 |
3.7 |
Diphenyl ether |
4.86 |
3.63 |
0.56 |
4.2 |
Fluoranthene |
9.89 |
8.43 |
0.93 |
5.1 |
4,4’-DDT |
24.36 |
22.23 |
1.35 |
6.5 |
1)OECD guideline 117, adopted 2004
Regression:
Parameters: a =2.5217
b = 2.793
r2= 0.9810
Table5: log POW of the test item – 1st injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Red 277 |
12.91 |
11.32 |
1.05 |
5.5 |
Table6: Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log POW 2) |
2-Butanone |
1.25 |
0.19 |
-0.72 |
0.3 |
Acetanilide |
1.32 |
0.26 |
-0.59 |
1.0 |
Cinnamyl alcohol |
1.58 |
0.51 |
-0.29 |
1.9 |
2,6-Dichlorobenzonitrile |
2.01 |
0.92 |
-0.04 |
2.6 |
Allyl phenyl ether |
2.88 |
1.75 |
0.24 |
2.9 |
Benzophenone |
2.61 |
1.49 |
0.17 |
3.2 |
Cumene |
5.31 |
4.06 |
0.61 |
3.7 |
Diphenyl ether |
4.86 |
3.63 |
0.56 |
4.2 |
Fluoranthene |
9.90 |
8.45 |
0.93 |
5.1 |
4,4’-DDT |
24.38 |
22.25 |
1.35 |
6.5 |
2)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.5223
b = 2.791
r2= 0.9810
Table7: log POW of the test item – 2nd injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Red 277 |
12.88 |
11.29 |
1.05 |
5.5 |
The partition coefficient POW of the test item was determined to be:
log POW = 5.5
Description of key information
The partition coefficient n-octanol/water of the test item Disperse Red 277 was determined according to the HPLC method.
It was found to be:
log POW = 5.5
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.5
- at the temperature of:
- 25 °C
Additional information
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