Registration Dossier
Registration Dossier
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EC number: 203-499-5 | CAS number: 107-52-8
Water solubility
Administrative data
Link to relevant study record(s)
- 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:
- 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. - Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- A water solubility of 2.3E-06 mg/l was obtained for the test substance using an appropriate calculation method. The result is considered to be reliable.
Reference
Description of key information
Water solubility: 2.3E-06 mg/l at 20°C (QSAR)
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 20 °C
Additional information
A predicted water solubility value of 2.3E-06 mg/l at 20°C was determined for the substance using a validated QSAR estimation method. The result is considered to be reliable and is selected as key study.
The predicted result is supported by a measured water solubility of <1 mg/l at 20°C using a preliminary method (visual observation) in accordance with OECD Test Guideline 105 and in compliance with a known quality system (ISO 9001:2008).
The predicted water solubility is used for assessment purposes.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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