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Water solubility

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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
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.

US EPA 2012. WaterNT v. 1.01, US EPA. 2012. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA. Available at http://www.epa.gov/oppt/exposure/pubs/episuite.htm.
Water solubility:
0 mg/L
Remarks on result:
other: at 20-25°C
Conclusions:
A water solubility value of 9E-11 mg/l at 20-25°C was obtained for the substance using a validated QSAR. The result is considered to be reliable.

Description of key information

Water solubility [ 1,3,5-trimethyl-1,1,3,5,5-pentaphenyltrisiloxane]: 9 E-11 mg/l at 20-25°C (QSAR)

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

A water solubility value of 9E-11 mg/l at 20-25°C was obtained for the substance using a validated QSAR. The result is considered to be reliable.

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