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EC number: 217-057-4 | CAS number: 1732-08-7
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- From October 23th to October 27th 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Water solubility
1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.3
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7
3. IDENTIFIERS USED AS INPUT FOR THE MODEL
logKOW predicted using the iSafeRat® Log KOW module with the molecular structure (SMILES code) as the input (see attached QPRF).
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- QSAR
- Principles of method if other than guideline:
- A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the water solubility of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 105, "Water Solubility". The criterion predicted was the solubility in water in mol.L-1, converted to mg.L-1.
The determination was performed using a regression method in which validated log KOW values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD guideline 105 or an adaptation of these. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 9 565 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Conclusions:
- The water solubility of test item is predicted as follows: 9565 mg.L-1 at 25°C.
- Executive summary:
A calculation method prediction was performed to assess the water solubility of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility". The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The determination was performed using a regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD guideline 105 or an adaptation of these.
Finally the water solubility of test item has been determined to be 9565 mg/L at 25°C.
Reference
Description of key information
The water solubility of test item has been determined to be 9565 mg/L at 25°C. (estimated by QSAR).
Key value for chemical safety assessment
- Water solubility:
- 9 565 mg/L
- at the temperature of:
- 25 °C
Additional information
No study was performed on the test item itself.
A calculation method prediction was performed to assess the water solubility of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility". The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The determination was performed using a regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD guideline 105 or an adaptation of these.
Finally the water solubility of test item has been determined to be 9565 mg/L at 25°C.
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