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Boiling point

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boiling point
Type of information:
Adequacy of study:
key study
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 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 trialkoxysilane compounds. 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 trialkoxysilanes.
Key result
Boiling pt.:
230 °C
Atm. press.:
1 013 hPa
Key result
Boiling pt.:
504 K
Atm. press.:
1 013 hPa
A boiling point value of 504 K (230°C) at 1013 hPa was obtained using an accepted calculation method. The result is considered to be reliable.

Description of key information

Boiling point: 230°C at 1013 hPa (QSAR)

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
230 °C

Additional information

A predicted boiling point value of 230°C at 1013 hPa was obtained for the substance using a validated QSAR estimation method. The result is considered to be reliable and is selected as key study.

In available secondary sources to which reliability could not be assigned, boiling point values of 217°C, 220°C and 223°C at 1013 hPa were reported for the substance. Similarly, in another secondary source, a boiling point value of >68°C at lower pressure of 4 hPa was reported for the substance.