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Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
01/2012
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:
QSAR prediction
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
The Estimation Program Interface (EPI) Suite v4.1 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in January 2011.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
172 Pa
Remarks on result:
other: modified Grain method

Validity of the model:

1. Defined Endpoint: Vapour pressure

2. Unambigous algorithm: modified Grain method was used for calculation.

3. Applicability domain: Because an experimental boiling point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 187.12 g/mole the substance is within the applicable range of 16 - 943 g/mole.

4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.

5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.

Adequacy of prediction: The result for m-Trifluormethylphenylisocyanat falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the vapour pressure of m-Trifluormethylphenylisocyanat using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 172 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The vapour pressure of m-Trifluormethylphenylisocyanat was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.1. The experimental boiling point of 174°C (at 1013 hPa) was taken into account for estimation. Using the modified Grain method the vapour pressure was estimated to be 172 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The vapour pressure of m-Trifluormethylphenylisocyanat is 172 Pa (estimated by Currenta, 2012).

Key value for chemical safety assessment

Vapour pressure:
172 Pa
at the temperature of:
25 °C

Additional information