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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:
weight of evidence
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE Vapor Pressure (Modified Grain Method) (EPISUITE) (v.1.0)

2. MODEL Vapor Pressure (Modified Grain Method) (EPISUITE) (v.1.0)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CAS 102-08-9

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm: SAR/QSAR based on calculator
- Defined domain of applicability: Not avalabile
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation: ...

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
to consider in the framework of other resuls
Guideline:
other: REACH guidance on QSARs, R6, may/July 2008
GLP compliance:
not specified
Type of method:
other: calculation
Temp.:
25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: mean absolute error log unit 0.285

Vapor Pressure Estimations (25 deg C):

 (Using BP: 364.92 deg C (estimated))

 (Using MP: 174.00 deg C (user entered))

 Selected VP: 1.67E-Hg (Modified Grain Method)

            : 0.000222 Pa (Modified Grain Method)

  

Conclusions:
The substance 1,3-diphenyl-2 -thiourea was predicted to have a vapour pressure of 0.0002229Pa. With aprecision of QSAR of log unit 0.285, VP is on the range : 1.16e-4 till 4.3e-4 Pa

Description of key information

VP of DPTU (1,3-diphenyl-2-thiourea) is lower to 1e-3 Pa at 25°C.

Key value for chemical safety assessment

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

Additional information

Three QSAR software are used for an estimation of the vapour pressure of DPTU :

  • with ACD labs software, vapor pressure of DPTU (1,3-diphenyl-2-thiourea) is about 4.93e-5 torr at 25°C (i.e. 5.57 e-3 Pa)
  • with MPBWIN, VP is on the range : 1.16e-4 till 4.3e-4 Pa
  • According to SPARC, vapour pressure of 1,3-diphenyl-2-thiourea is about 8.4e-7 Pa - in the range 6.8e-4 Pa till 1.1e-3 Pa.

=> VP of DPTU is lower to 1e-3 Pa at 25°C