Registration Dossier
Registration Dossier
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EC number: 213-767-3 | CAS number: 1009-14-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- ALOGPS (interactive on-line prediction of logP, water solubility and pKa(s) of compounds for drug design)
- Justification for type of information:
- SOFTWARE: Virtual Computational Chemistry Laboratory - ALOGPS
MODEL (incl. version number): ALOGPS 2.1.
ADEQUACY OF THE RESULT: The prediction is used the Human Metabolome Database (HMDB) database (version 4.0). - Principles of method if other than guideline:
- ALOGPS (interactive on-line prediction of logP, water solubility and pKa(s) of compounds for drug design)
- Key result
- Water solubility:
- 0.17 g/L
- Remarks on result:
- other: As the values is a prediction, no pH and temeprature is available
- Conclusions:
- The substance is poorly soluble in water.
Reference
Description of key information
The substance is poorly soluble in water.
Key value for chemical safety assessment
- Water solubility:
- 0.17 g/L
- at the temperature of:
- 20 °C
Additional information
As the water solubility is predicted, the temperature can be estimated to be ambient.
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