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EC number: 277-539-5 | CAS number: 73570-52-2
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:
- November 24, 2017 to January 5, 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:
- 2.8
- Temp.:
- 25 °C
- pH:
- 9
- Executive summary:
The partition coefficient n-octanol/water of the test item Basic Blue 3 Nitrate was determined according to the HPLC method.
It was found to be:
log POW = 2.8
Reference
Individual Result
Preliminary visual estimation of the n-octanol solubility
Increasing amounts of the test item were stirred with a defined volume of n-octanol at room temperature and visually checked for any undissolved parts.
Results of the preliminary visual estimation of the n-octanol solubility
Added amount of test item / mg |
Total amount of test item / mg |
Added volume of n-octanol / mL |
Total volume of n-octanol / mL |
Stirring time / h |
Appearance of mixture |
||||||
11.4 |
11.4 |
5 |
5 |
~ 2 |
dissolved |
||||||
200.5 |
211.9 |
- |
5 |
~67 |
Dissolved but solution very dark |
||||||
202.0 |
413.9 |
- |
5 |
~5 |
not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was below 83 g/L (without correction for the purity).
Calculation of the partition coefficient Log POW from the preliminary test
The partition coefficient POW may 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 PS20170229-5 (cS = 1.33 g/L) and the data obtained in the preliminary visual estimation of the n-octanol solubility.
It was calculated to be: log POW < 1.8.
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 the following tables.
Determination of the dead time t0
Dead time marker |
tR / min 1stinjection |
tR / min 2stinjection |
tR / min |
Formamide |
1.043 |
1.042 |
1.043 |
Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log POW 1) |
4-Acetylpyridine |
1.179 |
0.13 |
-0.88 |
0.5 |
Benzonitril |
1.397 |
0.34 |
-0.47 |
1.6 |
4-Chloraniline |
1.443 |
0.38 |
-0.42 |
1.8 |
Atrazin |
1.919 |
0.84 |
-0.08 |
2.6 |
2,3-Dichloraniline |
1.922 |
0.84 |
-0.07 |
2.8 |
Diphenylamine |
2.861 |
1.74 |
0.24 |
3.4 |
2,6-Diphenylpyridine |
7.353 |
6.05 |
0.78 |
4.9 |
Triphenylamine |
16.081 |
14.43 |
1.16 |
5.7 |
4,4’-DDT |
22.062 |
20.16 |
1.30 |
6.5 |
1)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.8506
b = 2.638
r2= 0.9963
log POWof the test item – 1st injection
Test item |
tR/ min |
k |
log k |
log POW |
Basic Blue 3 Nitrate |
2.02 |
0.94 |
-0.03 |
2.78 |
Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log POW 4) |
4-Acetylpyridine |
1.179 |
0.13 |
-0.88 |
0.5 |
Benzonitril |
1.397 |
0.34 |
-0.47 |
1.6 |
4-Chloraniline |
1.441 |
0.38 |
-0.42 |
1.8 |
Atrazin |
1.915 |
0.84 |
-0.08 |
2.6 |
2,3-Dichloraniline |
1.923 |
0.84 |
-0.07 |
2.8 |
Diphenylamine |
2.857 |
1.74 |
0.24 |
3.4 |
2,6-Diphenylpyridine |
7.353 |
6.05 |
0.78 |
4.9 |
Triphenylamine |
16.074 |
14.42 |
1.16 |
5.7 |
4,4’-DDT |
22.063 |
20.16 |
1.30 |
6.5 |
4)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.8522
b = 2.637
r2= 0.9963
log POW of the test item – 2nd injection
Test item |
tR/ min |
k |
log k |
log POW |
Basic Blue 3 Nitrate |
2.02 |
0.94 |
-0.03 |
2.78 |
The partition coefficient POW of the test item was determined to be:
log POW= 2.8
Description of key information
The partition coefficient n-octanol/water of the test item Basic Blue 3 Nitrate was determined according to the HPLC method.
It was found to be:
log POW= 2.8
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.8
- at the temperature of:
- 25 °C
Additional information
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