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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:
GLP compliance:
no
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting 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:
1. SOFTWARE
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates vapour pressure by three different methods:
- the Antoine equation (Lyman WJ, Reehl WF and Rosenblatt DH. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society);
- the Modified Grain Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc., Chapter 2);
- the Mackay Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc.).
MPBPWIN selects a “suggested” vapour pressure: the modified Grain for solids and the average of the Antoine and the modified Grain for liquids and gases.
A dataset of 3037 compounds with experimentally determined vapour pressure values has been used to evaluate the model (using the “suggested” values as outcome), giving a correlation coefficient of 0.914. The evaluation clearly shows that the model reliability decrease for vapour pressure below 0.0001 Pa.
The dataset contains 1642 compounds with available experimental Boiling points and Melting points. The correlation coefficient evaluated on this subset (0.949) indicates that VP estimates are more accurate when experimental BP and MP are available.

- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”

Description of key information

The melting point of the substance is between 200 °C and 300 °C (205 °C), thus according to ECHA Guidance a limit value based on a recognized calculation method is sufficient. The limit value obtained as a result of the calculation with MPBPWIN v1.43 (EPI Suite v4.11 program package), i.e. 0.000144 Pa at 25 °C, is considered valid.

Key value for chemical safety assessment

Additional information