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EC number: 939-185-6 | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 23 September - 16 November 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study carried out at a lower pH value (modification)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- yes
- Remarks:
- Carried out at pH 4
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- Carried out at pH 4
- GLP compliance:
- yes
- Type of method:
- flask method
- Specific details on test material used for the study:
- - Analytical purity: 94.55 %
- Expiration date: 31 December 2017
- Storage condition: at room temperature - Key result
- Water solubility:
- ca. 188 other: µg/mL
- Conc. based on:
- test mat. (dissolved fraction)
- Loading of aqueous phase:
- 0.28 other: mg/mL
- Incubation duration:
- >= 24 - <= 72 h
- Temp.:
- 20 °C
- pH:
- ca. 4
- Details on results:
- The aqueous solubility was found to be; 188 ± 19 µg/mL. The mean pH of all the samples was 4.05.
- Conclusions:
- The flask method was applied for the determination of the water solubility of the test substance.
The water solubility was determined to be 188 ± 19 µg/mL.
The mean pH of the aqueous samples was 4.05. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29/11/2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline available
- Version / remarks:
- Result based on QSAR model
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software
- Type of method:
- other: QSAR calculation
- Specific details on test material used for the study:
- The solubility of the test substance in water was estimated using EPI Suite QSAR method. Where applicable, the following conditions were entered into the methods.
SMILES Notation: CC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)Cc1ccc(S(O)(=O)=O)cc1C - Key result
- Water solubility:
- ca. 0 mg/L
- Conc. based on:
- other: EPI Suite QSAR model
- Remarks on result:
- other: EPI Suite QSAR model result
- Conclusions:
- The water solubility of the test substance without pH adjustment was estimated by using a quantitative structure activity relationship (QSAR) method. The results for the water solubility derived from EPI Suite was 0.0004701 mg/L at 25°C based on the estimated log Kow.
This implies that the substance can be considered insoluble in water (< 0.1 mg/L).
Referenceopen allclose all
Results for the samples taken at 24, 48 and 72 hours are given in the table underneath.
| Stirring time (hours) | Analysed concentration, Mean (µg/mL) | SD | %RSD | pH, mean |
| 24 | 182.20 | 7.33 | 4.02 | 4.05 |
| 48 | 188.33 | 20.01 | 10.62 | |
| 72 | 193.75 | 28.38 | 14.65 |
Description of key information
The water solubility of the test substance was experimentally determined in a GLP study (Foster, 2016) which was considered reliable with restrictions due to the fact that the guideline study (according to EC A.6 and OECD 105) using the flask method was carried out at lower pH (pH 4) which increases the water solubility to 188 mg/L. For this reason, an additional water solubility determination was carried out using EPI Suite QSAR modelling which resulted in a water solubility of 0.0004701 mg/L at 25°C. Therefore, it can be concluded that the test substance is considered insoluble in water (< 0.1 mg/L). However, the test substance is considered moderately soluble if the pH is decreased to pH 4.
Key value for chemical safety assessment
- at the temperature of:
- 25 °C
Additional information
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