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Physical & Chemical properties

Boiling point

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Reference
Endpoint:
boiling point
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 MPBPVPWIN v 1.43, which is a component of the EPI Suite. This existing 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 boiling point is calculated. Certain correction factors may also apply. Whilst this method is good in principle, the model was developed using a wide range of organic chemicals and only a few organosilicon compounds. Therefore, a validation procedure was undertaken to assess the applicability of the model to other organosilicon compounds excluding chlorosilanes and alkoxysilanes. It was noted that the MBBPVPWIN model gave a systematic error; therefore, the current model was developed to correct this. The current model is a linear regression based QSAR, with the boiling point prediction from MPBPVPWIN as the descriptor. The adapted model applies to other organosilanes except chlorosilanes and alkoxysilanes.
Key result
Boiling pt.:
448 K
Atm. press.:
1 013 hPa
Key result
Boiling pt.:
180 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: The predicted result of 175°C (448 K) was reported to two significant figures
Conclusions:
A boiling point value of 180°C at 1013 hPa was obtained for the substance using an accepted calculation method. The result is considered to be reliable.

Description of key information

Boiling point: 180°C at 1013 hPa (QSAR)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
180 °C

Additional information

A predicted boiling point of 180°C at 1013 hPa was determined for the registered substance using a validated QSAR estimation method. The result is considered reliable and selected as key study.

In available secondary sources to which reliability could not be assigned, boiling point values of 185°C at 1013 hPa and 73°C at 18 hPa were reported for the substance.