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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
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:
The QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) are attached to this IUCLID record.
Qualifier:
no guideline required
Principles of method if other than guideline:
The model used (MPBPWIN v1.43 - Epiweb) was fully validated for the substance type (organics), is scientifically valid (providing separate results based upon the Antoine, Grain, Modified Grain and Mackay methods) and is recommended for the regulatory endpoint by the ECHA guidance document R.7a: Endpoint specific guidance, Section R.7.1.5.4.
GLP compliance:
no
Type of method:
other: QSAR estimation (Modified Grain method)
Specific details on test material used for the study:
- SMILES: [Zn](SC(=S)N(Cc1ccccc1)Cc2ccccc2)(SC(=S)N(Cc3ccccc3)Cc4ccccc4)
- Boiling point: 330 °C (user-entered)
- Melting point: 178 °C (user-entered)
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: calculated (Modified Grain method)

APPLICABILITY DOMAIN (OECD Principle 3)

The substance falls within the application domain of the model. No structural analogues were identified.

Description of key information

Using MPBPWIN v1.43, the vapour pressure was estimated to be 1.01E-005 mm Hg (0.00134 Pa) by the Modified Grain Method.

Key value for chemical safety assessment

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

Additional information

The substance is a solid at room temperature and normal atmospheric pressure. The substance has a high boiling point of 330 °C and melts around 178 -180 °C. Therefore, the vapour pressure is expected to be very low at normal atmospheric conditions. An estimation of the vapour pressure of the test substance was done using MPBPWIN v1.43. Within the estimation model, the Modified Grain method was chosen as it may be the best vapour pressure estimation method currently available. This method predicted a vapour pressure of 1.01E-05 mm Hg (0.00134 Pa) at 25 °C. Based on the low predicted vapour pressure and the high melting point of the test substance, volatilization, hence inhalatory exposure and partitioning to air are negligible.