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EC number: 215-516-3 | CAS number: 1328-18-3 This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 59805.
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:
- March 09, 2018 - March 27, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: Gravimetry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.3
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Executive summary:
The partition coefficient (n-octanol/water) of the test item was estimated based on the ratio of the individual solubilities of the test item in water and n-octanol. The solubilities were determined according to the flask method.
It was found to be:
log POW = 0.3
Reference
Preliminary visual estimation of the n-octanol solubility
Defined amount of the test item was stirred with defined volume of n-octanol at room temperature and visually checked for any undissolved particles.
Table1: 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 |
7.2 |
100 |
100 |
~65 |
not dissolved |
According to this preliminary test the solubility of the test item in n-octanol was below 72 mg/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 PS20180015-4 (cS = 39.7 mg/L) and the data obtained above. It was calculated to be: log POW < 0.3. Due to the calculations the partition coefficient was estimated based on the ratio of the solubilities in water and octanol. The octanol solubility was determined using the flask method. The shake flask method and the HPLC method were not applicable due to the very low solubility of the test item in aqueous and organic solvents.
Determination of the solubility in n-octanol: Flask method
The individual saturation solubility of the test item in n-octanol was performed within this study. After that, the partition coefficient was estimated based on the ratio of the test item solubility in n-octanol and water. The flask method was performed as described above. The data for the evaluation are given in Table 2.The n-octanol solubility was calculated from the measured and unrounded concentration values and not from the rounded values given in Table 2.
Table2: n-Octanol solubility experiments of the test item
Experiment |
24 h experiment |
48 h experiment |
72 h experiment |
blank experiment (72 h) |
Amount of test item / mg |
35.9 |
37.1 |
39.1 |
-- |
Amount of octanol / mL |
100 |
100 |
100 |
100 |
Stirring time at 30 °C / h |
24 |
48 |
72 |
72 |
Weight of filtered filtrate / g |
38.16 |
37.08 |
41.27 |
36.19 |
Calculated volume1)/ mL |
46.26 |
44.94 |
50.02 |
43.86 |
Residue after evaporation / mg |
4.1 |
0.1 |
1.6 |
0.4 |
n-Octanol solubility / mg/L |
88.6 |
2.2 |
32.0 |
-- |
Remark: 1) the dissolved parts were neglected and calculated with a density 0.825 kg/L for 1-octanol.
As a conservative approach the highest result was taken into account. The n-octanol solubility of the test item at 20 °C was determined to be 88.6 mg/L.
Calculation of the partition coefficient log POW from the individual solubilities
In the project PS20180015-4 the water solubility of the test item at 20 °C was determined to be39.7 mg/L). Within this project the n-octanol solubility of the test item at 20 °C was determined to be 89 mg/L.
The partition coefficient POW of the test item was determined to be:
log POW = 0.3
Description of key information
The partition coefficient (n-octanol/water) of the test item was estimated based on the ratio of the individual solubilities of the test item in water and n-octanol. The solubilities were determined according to the flask method.
It was found to be:
log POW = 0.3
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.3
- at the temperature of:
- 20 °C
Additional information
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