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Physical & Chemical properties

Vapour pressure

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vapour pressure
Type of information:
Adequacy of study:
key study
Study period:
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:
Individual model MPBPWIN included in the Estimation Programs Interface
(EPI) Suite.

2. MODEL (incl. version number)
MPBPWIN v1.43 included in EPISuite v 4.11, 2000 - 2012

A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown. If available, experimental determined values of melting point and boiling point are taken for input.

As the substance is a solid, the model uses the melting point and the boiling point for estimation.
The following parameters were applied:
 Melting point: 197.1 °C (experimentally determined) (BIS, 2004)
 Boiling point: no boiling point up to the decomposition of the substance (experimentally determined) (BIS, 2004)
As it is not possible to determine an experimental boiling point of the substance, a calculated value (MPBPWIN v1.43) was used for the calculation of the vapour pressure (calculated boiling point: 621.68°C).

a. Domains:
i. Molecular weight:
With a molecular weight of 464.83 g/mole the substance is within the range of the training set (16 – 943 g/mole).
ii. Structural fragment domain:
Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.
iii. Mechanism domain: No information available.
iv. Metabolic domain, if relevant: Not relevant.
b. Structural analogues: No information available.
c. Considerations on structural analogues: No information available.
The uncertainty of the prediction (OECD principle 4)
The substance is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.

Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment. Further the value is used for other calculations.
The prediction of vapour pressure yields a useful result for further evaluation.
The result is considered as useful for regulatory purposes
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:
Type of method:
other: QSAR
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 the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 464.83 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 Bay 43-9006 falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

The QSAR determination of the vapour pressure of Bay 43-9006 using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 0.000000000041 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The vapour pressure of Bay 43-9006 was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 197.1 °C was taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 4.1*10-11 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

The QSAR determination of the vapour pressure revealed a value of 4.1*10-11 Pa at 25°C.

Key value for chemical safety assessment

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

Additional information

"Should read Vp= 4.1*10 -11 Pa at 25°C"