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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
9-10-2020
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
MPBPVP (EPIsuite)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC12OC1CC1CC2C1(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Methodology documentation/user guide discussing MPBPVP model performance have been provided.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR
GLP compliance:
no
Other quality assurance:
other: not applicable
Type of method:
other: QSAR
Key result
Temp.:
25 °C
Vapour pressure:
140 Pa
Remarks on result:
other: QSAR result is the mean of Antoine and Grain methods applied using MPBPVP v1.43 model integrated into EPISuite

Complete training sets for this model are not available therefore it is not easy to define a clear applicablity domain taking all physicochemical parameters given as model input into account. However, the molecular weight of this query chemical appears to be within the limits of the available EPISuite training datasets.

Conclusions:
The Vapour Pressure of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 140 Pa (mean of Antoine and Grain methods) at 25 °C using MPBPVP v1.43 model integrated into EPISuite.
Executive summary:

MPBPVP v1.43 model integrated into EPISuite was used to predict the Vapour Pressure of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. The Vapour Pressure calculated as mean of Antoine and Grain methods was selected by this model as the final output. The Vapour Pressure of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 140 Pa at 25°C.

Description of key information

MPBPVP v1.43 model integrated into EPISuite was used to predict the Vapour Pressure of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. The Vapour Pressure calculated as mean of Antoine and Grain methods was selected by this model as the final output. The Vapour Pressure of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 140 Pa at 25°C.

Key value for chemical safety assessment

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

Additional information