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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:
2018
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:
Accepted calculation method
Guideline:
other: REACH Guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
The Estimation Program Interface (EPI) Suite v4.11 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 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: modified Grain method

Validity of the model:

1. Defined Endpoint: Vapour pressure

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

3. Applicability domain: Because an experimental melting point is available for 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one the applicablity domain is just described by the molecular weight range. With a molecular weight of 320.35 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 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one 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 Macrolex Fluoreszenzrot G using the model MPBWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 1.11E-10 Pa at 25°C. The predicted value can be consiedered reliable for further assessment.
Executive summary:

The vapour pressure of Macrolex Fluoreszenzrot G was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v4.11. The experimental melting point of 256°C was taken into account for the modified Grain method, the vapour pressure was estimated to be 1.11E-10 Pa at 25°C. The predicted value can be considered as reliable yielding a useful result for further assessment.

Description of key information

The QSAR determination of the vapour pressure of Macrolex Fluoreszenzrot G using the model MPBWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 1.11E-10 Pa at 25°C. The predicted value can be consiedered reliable for further assessment.

Key value for chemical safety assessment

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

Additional information