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EC number: 257-479-6 | CAS number: 51858-17-4
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- flask method
Test material
- Reference substance name:
- Dipotassium dihydrogen 4-[5-[3-carboxylato-5-hydroxy-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-4,5-dihydro-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate
- EC Number:
- 257-479-6
- EC Name:
- Dipotassium dihydrogen 4-[5-[3-carboxylato-5-hydroxy-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-4,5-dihydro-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate
- Cas Number:
- 51858-17-4
- Molecular formula:
- C25H16N4O12S2.2K
- IUPAC Name:
- dipotassium dihydrogen 4-{5-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]penta-1,3-dien-1-yl}-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazole-3-carboxylate
- Test material form:
- solid: crystalline
Constituent 1
Results and discussion
Water solubility
- Key result
- Water solubility:
- 259.9 g/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- >= 6.5 - <= 6.6
Any other information on results incl. tables
Preliminary test
The preliminary test at room temperature showed that the water solubility of the test item was between 27.1 g/L and 61.0 g/L. The observations of the preliminary test are summarized below:
Table: Preliminary test for the water solubility
Amount of test item [mg] |
Total volume of added water [mL] |
Stirring time [min] |
Remark |
97.6 |
0.1 |
-- |
Not dissolved |
0.6 |
-- |
Not dissolved |
|
1.6 |
-- |
Not dissolved |
|
3.6 |
-- |
Dissolved |
The solubility of the test item in water at room temperature was estimated to be > 27.1 g/L and < 61.0 g/L. Therefore, the flask method was performed.
Main test (flask method)
For the main test three flasks were prepared with an amount of test item and water, and one flask only with water. After stirring and centrifugation the aqueous phases were measured by means of HPLC. The solution of each flask was measured twice. The results of these measurements are shown below:
Table: Results of the flask method
Flask |
1b |
2a |
3a |
4a (blank) |
Measured value [mg/L] |
58.56 / 57.80 |
60.14 / 60.74 |
58.64 / 59.22 |
0 / 0 |
Aliquot of the flask [mL] |
0.1 |
0.1 |
0.1 |
0.1 |
Total volume after 1stdilution [mL] |
100 |
100 |
100 |
100 |
Aliquot of the 1stdilution [mL] |
0.2 |
0.2 |
0.2 |
0.2 |
Total volume after 2nddilution [mL] |
1 |
1 |
1 |
1 |
Water solubility [g/L] |
292.8 / 289.0 |
300.7 / 303.7 |
293.2 / 296.1 |
0 / 0 |
Average water solubility [g/L] |
290.9 |
302.2 |
294.6 |
0 |
Mean value of the water solubility [g/L] |
259.9 |
0 |
||
Standard deviation [g/L] |
5.8 |
-- |
||
Relative standard deviation [%] |
2.0 |
-- |
||
The values represented in the table are rounded values. The calculation was carried out with the original not rounded values. |
||||
To verify the accuracy of the analytical method a fresh prepared standard solution (prepared with the test item) was measured in between the samples of the flask method. The results of these measurements are shown below:
Table: Measurement of standard solution
Standard solution (nominal value [mg/L] |
Measured value [mg/L] |
Repeatability [%] |
Ü-1 (57.0) |
58.5 |
102.6 |
52.4 |
91.9 |
|
58.0 |
101.7 |
|
Ü-2 (80.0) |
79.0 |
98.7 |
80.6 |
100.7 |
|
77.2 |
96.5 |
|
79.1 |
98.9 |
The recovery rate of the measured standard solutions was in the range from 91.9 % to 102.6 % which shows a good accuracy of the analytical method.
Final results
According to OECD Test Guideline 105 (1995) and Regulation EC No. 440/2008 Method A.6., the water solubility at 20 °C of the test item is as follows:
cS= 259.9 g/L
RSD = 2.0 %
Applicant's summary and conclusion
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