Registration Dossier
Registration Dossier
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EC number: 252-161-3 | CAS number: 34708-08-2
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Due to the formation of dimers and oligomers of silanetriols substances at concentrations above ca. 1000 mg/l, no measured data is available and silanetriols are not represented in the training set. However, the prediction is suitable enough to show that the silanetriol is highly soluble in water.
- Justification for type of information:
- See attached QMRF/QPRF
- Principles of method if other than guideline:
- The result was obtained using an appropriate QSAR method (see attached QMRF and QPRF for details).
The model is an adaptation of the existing SRC model WaterNT v 1.01, aka WaterFrag, which is a component of the EPI Suite. This model is based on fragment values. That is, the chemical structure is broken down into its constituent functional groups, and the contribution of each group toward the overall solubility is calculated. Certain correction factors may also apply. Whilst this method is good in principle, it suffers from not having reliable fragment values for substances containing Si-O bonds. Therefore, multiple linear regression on a set of organosilicon compounds has been used to generate new fragment values for silicon and oxygen bound to silicon (with separate values for –OH and other oxygen). The adapted model applies to substances containing Si-O bonds. - Water solubility:
- 1 000 000 mg/L
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- A water solubility of 1.0E+06 mg/l at 20°C was obtained for the hydrolysis product using an appropriate calculation method. Due to the formation of dimers and oligomers of silanetriols substances at concentrations above ca. 1000 mg/l, no measured data is available and silanetriols are not represented in the training set. However, the result is considered reliable and indicative of high solubility in water.
Reference
Description of key information
Key value for chemical safety assessment
- Water solubility:
- 1 000 000 mg/L
- at the temperature of:
- 20 °C
Additional information
Water solubility of the silanol hydrolysis product
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