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EC number: 617-084-5 | CAS number: 80474-45-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2nd April 2015 - 15th April 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Key result
- Water solubility:
- ca. 0.05 g/L
- Conc. based on:
- test mat.
- Incubation duration:
- > 0 - < 11 min
- Temp.:
- 20 °C
- pH:
- ca. 7.96
- Details on results:
- Preliminary Test:
The water solubility is appraised using computer software which uses the chemical structure to provide an estimated value.
The estimation is used:
1. To ascertain a suitable method by which the water solubility of the specimen is
conducted.
2. To estimate the quantity of material necessary to saturate a desired volume of water.
3. The volume of water required for the formal solubility test.
If the result is greater than 10 mg.L-1 (10-2 g.L-1), the flask method is employed for the analysis, otherwise the column elution method is applied. About five times the quantity of material (according to the ratio of desired volume to volume used in the prediction) is used to saturate a desired volume of water during the water solubility analysis. However this amount could be increased or reduced at the operator’s discretion but with reporting of reasons for any deviation.
Formal Solubility Test:
A known amount of sample is weighed into each of three glass vessels fitted with glass stoppers containing 100 ml of water. The closed vessels are then agitated at ambient temperature in a reciprocal laboratory shaker set at approximately 150 - 200 rpm. After one day, one of the vessels is removed and re-equilibrated for 24 hours at the test temperature. The contents of the vessel are then centrifuged at the test temperature, and then filtered through a suitable acrodisk to try and eliminate any particulates. After filtration
the concentration of the test substance, in the supernatant, is determined by a suitable analytical method (e.g. HPLC, Photometric or Titration).
The other two flasks are treated similarly after initial equilibration at ambient temperature for two and three days, respectively. The test is satisfactory if the concentration of at least two of the flasks is within the required reproducibility of 15%. The whole test should be repeated, using longer equilibration times, if the results from vessels 1, 2 and 3 show a tendency to increasing values.
The pH of the sample in each flask was recorded.
The test was conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A6. - Conclusions:
- Mean water solubility (gL-1): 0.050
- Executive summary:
The test is conducted to determine the saturation concentration of the substance in water at a given temperature.
A preliminary test was carried out using computer software. The formal solubility test was then carried out using the flask method. The Mean water solubility was calculated as 0.050 (gL-1).
The test was conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A6.
Reference
Software Estimation:
The water solubility estimation was performed using EPI Suite software package in accordance with test guidance. The following results were obtained;
SMILES : O=C(S)C1(OC(=O)CC)C2(C)C(C3C(F)(C4(C)C(C(F)C3)=CC(=O)C=C4)C(O)C2)CC1C
Estimated Water Solubility (mg.L-1 ) : 3.53 – 8.90 WSKOWWIN = 8.897 mg/L Wat Solv1.01 = 3.5237 mg/L
Analytical Determinations:
| Flask No. | Dil. Fact | pH | Peak Area 1 | Peak Area 2 | Mean Concentration (g/L) |
| 1 | 1 | 5.73 | 743453 | 748983 | 0.049 |
| 2 | 1 | 4.75 | 772371 | 768722 | 0.050 |
| 3 | 1 | 5.11 | 760465 | 761600 | 0.050 |
Description of key information
The test is conducted to determine the saturation concentration of the substance in water at a given temperature.
A preliminary test was carried out using computer software. The formal solubility test was then carried out using the flask method. The Mean water solubility was calculated as 0.050 (gL-1).
The test was conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A6.
Key value for chemical safety assessment
- Water solubility:
- 0.05 g/L
- at the temperature of:
- 20 °C
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