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Physical & Chemical properties

Water solubility

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Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
1. SOFTWARE
see attached QMRF and QPRF
2. MODEL (incl. version number)
see attached QMRF and QPRF

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see attached QMRF and QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

- Defined endpoint: see attached QMRF and QPRF
- Unambiguous algorithm: see attached QMRF and QPRF
- Defined domain of applicability: see attached QMRF and QPRF
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached QMRF and QPRF
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN

- Descriptor domain: see attached QMRF and QPRF
- Structural and mechanistic domains: see attached QMRF and QPRF
- Similarity with analogues in the training set:see attached QMRF and QPRF
- Other considerations (as appropriate):see attached QMRF and QPRF

6. ADEQUACY OF THE RESULT
see attached QMRF and QPRF
Qualifier:
no guideline followed
Principles of method if other than guideline:
The endpoint was found with the use of the EPI Suite estimation software.
Specific details on test material used for the study:
The prediction was perfomed with formula: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O for (2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Key result
Water solubility:
1 000 g/L
Conc. based on:
other: not determined
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
Conclusions:
The water solubility was predicted by WSKOW v 1.42 with the result: 1000 g/L
Executive summary:

The results were predicted with model WSKOW v 1.42 . A model validation and a judgment of the reliability of the predictions was performed.

Description of key information

Key value for chemical safety assessment

Water solubility:
1 000 g/L
at the temperature of:
25 °C

Additional information

The substance is freely soluble in water. For practical use and commercial distribution the substance is present in market as  > 50% aq. solution with ~34 -50% Water.


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