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Diss Factsheets

Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
08/2017
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

2. MODEL (incl. version number):
- MPBPVP (v1.43)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Smiles: O=C(N(C)C)NC1CC(C)(C)CC(CNC(=O)(N(C)C))(C)C1
- Formular: C16 H32 N4 O2
- Mol WT: 312.46
- Strukture: see ch 1.1 Identification

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Vapor Pressure
- Unambiguous algorithm:
- Antoine Method
- Modified Grain Method
- Mackay Method
- Defined domain of applicability: na
- Appropriate measures of goodness-of-fit and robustness and predictivity: na
- Mechanistic interpretation: na

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: na
- Structural and mechanistic domains:
-CH3
-CH2-
-CH2- (ring)
>CH- (ring)
>C< (ring)
-C(=O)NH-
- Similarity with analogues in the training set: na
- Other considerations (as appropriate): na

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Type of method:
other: QSAR calculation
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: Modified Grain Method
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: Antoine Method
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: Mackay Method

Selected Vapour Pressure: 0.96 mm Hg (Modified Grain Method) = 4.52*10-7 Pa

Conclusions:
The calculated vapor pressure (QSAR, modified grain method) is 4.52E-7 Pa.
Executive summary:

The vapor pressure was calculated with EPI suite 4.11 using the model MPBPVP (v1.43).


For the calculation of the vapor preassure the following tree methods were applied:



  • Antoine Method

  • Mackay Method

  • Modified Grain Method


The preferred method to determine Vapour Pressure for solids is the Modified Grain Method.


The calculated vapor preassure is 4.52*10-7Pa.

Description of key information

The calculated vapor pressure (QSAR, modified grain method) is 4.52E-7 Pa.

Key value for chemical safety assessment

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

Additional information