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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
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, but not (completely) 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 the publicly available KOWWIN v1.68 program (USEPA 2011). KOWWIN is part of EPI Suite v4.1 and may be downloaded from http://www.epa.gov/oppt/exposure/pubs/episuite.htm. The 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 partition coefficient is calculated. The constants used within KOWWIN have been derived by SRC from a wide range of organic chemicals. The authors of this QMRF have carried out additional validation and found the method to be applicable to organosilicon compounds, excluding di- and tri-alkoxysilanes.

USEPA 2011. KOWWIN v. 1.68, US EPA. 2011. 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.
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-1.4
Temp.:
20 °C
pH:
7
Conclusions:
A partition coefficient value of -1.4 was obtained for propylsilanetriol, using an appropriate calculation method. The result is considered to be reliable.

Description of key information

log Kow [trichloro(propyl)silane]: Not relevant due to very rapid hydrolysis in contact with water

log Kow [propylsilanetriol]: -1.4 at 20°C (QSAR)

Key value for chemical safety assessment

Additional information

The requirement to conduct an n-octanol/water partition coefficient study for trichloro(propyl)silane is waived because in contact with water, the substance hydrolyses very rapidly to form propylsilanetriol and hydrochloric acid.

 

The log Kow of the silanol hydrolysis product, propylsilanetriol has been predicted to be -1.4 at 20°C using a validated QSAR estimation method.

 

Log Kow is not relevant for hydrochloric acid, being an inorganic substance.