(R)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde

Vapour pressure

Link to relevant study record(s)

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: CC1=CC[C@H](CC=O)C1(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:

32.2 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 32.2 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 32.2 Pa at 25°C.

Description of key information

MPBPVP v1.43 model integrated into EPISuite was used to predict the Vapour Pressure of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 32.2 Pa at 25°C.

Vapour pressure was determined to be 0.2 hPa at 20 °C; study conducted in accordance with OECD 104, EU Method A.4 and EPA OPPTS 830.7950.

In a non-GLP compliant vapour pressure study conducted in accordance with standardised guidelines OECD 104, EU Method A.4 and EPA OPPTS 830.7950, the vapour pressure of the test material was determined using the gas saturation method. Under the conditions of the test, the vapour pressure of the substance was determined to be 0.2 hPa at 20 °C.

Key value for chemical safety assessment

Vapour pressure:

32.2 Pa

at the temperature of:

25 °C