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EC number: 203-004-2 | CAS number: 102-08-9
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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
- 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
Reference
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)
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
- 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.
Three QSAR software are used for an estimation of the vapour pressure of DPTU :
=> VP of DPTU is lower to 1e-3 Pa at 25°C
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