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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-04-13
Reliability:
1 (reliable without restriction)
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
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4

2. MODEL (incl. version number)
iSafeRat® vapour pressure HA-QSAR v1.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCC1CC=CC(=O)O1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
not applicable
Remarks:
QSAR model
Principles of method if other than guideline:
The purpose of the in silico study was to determine the vapour pressure of the test item. The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.
GLP compliance:
no
Type of method:
other: QSAR model
Specific details on test material used for the study:
not applicable
Key result
Temp.:
25 °C
Vapour pressure:
1.1 Pa
Remarks on result:
other: 95CI [1.01 ; 1.19] Pa

- Descriptor domain: Test item falls outside the applicability domain of the iSafeRat® HA-QSAR module for vapour pressure. As described in the relevant QMRF report, the applicability domain was based on k-Nearest Neighbours approach taking into account 5 closest training neighbours (k=5). Therefore, the prediction is considered as an extrapolation.

- Structural fragment domain: All chemical groups within the molecular structure are represented within the datasets of the model.

- Mechanism domain: Vapour pressure of the substance is determined using boiling point as the descriptor. The local model used is depending on the capability of the substance to participate in intermolecular interactions, such as hydrogen bonding. iSafeRat® vapour pressure HA-QSAR v1.3 includes the following local models, in order of increasing intermolecular attractive interactions:

· Vapour pressure local model for Non-Polar Organic compounds: for compounds which can only participate in weak Van der Waals attractive forces (e.g. alkanes, halides, alkenes, thiols… etc.).

· Vapour pressure local model for Oxygenated, Non-Hydroxylated compounds: for compounds which can participate in strong Van der Waals attractive forces (e.g. ethers, mono-esters, ketones, aldehydes, epoxides, lactones, carbonates, (meth)acrylates).

· Vapour pressure local model for Oxygenated, Hydroxylated compounds (Secondary and Tertiary Alcohols and phenols), which can participate in hydrogen bonds.

· Vapour pressure local model for Oxygenated, Hydroxylated compounds (Primary Alcohols), which can participate in hydrogen bonds.

· Vapour pressure local model for Carboxylic Acids, which can participate in hydrogen bonds.

Given the molecular structure of the substance, the submodel used to predict its vapour pressure is the one dedicated to Oxygenated, Non-Hydroxylated compounds, which can participate in strong Van der Waals attractive forces.

- Metabolic domain, if relevant: Not relevant.

- uncertainty of the prediction 95% confidence interval (α = 0.05): 1.01 – 1.19 Pa

Conclusions:
The vapour pressure of the test item was predicted as 1.10 Pa at 25°C.
The uncertainty of the prediction is given with the 95% confidence interval (α = 0.05) as 1.01 - 1.19 Pa.
Test item falls within the applicability domain of the model and was therefore reliably predicted for this endpoint.
Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the vapour pressure of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 104, "Vapour Pressure". The criterion predicted was the vapour pressure at 25°C in Pascals.

The purpose of the in silico study was to determine the vapour pressure of the test item. The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.

The vapour pressure of the test item was predicted as 1.10 Pa at 25°C.

The uncertainty of the prediction is given with the 95% confidence interval (α = 0.05) as 1.01 - 1.19 Pa.

Test item falls within the applicability domain of the model and was therefore reliably predicted for this endpoint.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-04-13
Reliability:
1 (reliable without restriction)
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
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4

2. MODEL (incl. version number)
iSafeRat® vapour pressure HA-QSAR v1.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCC1CC=CC(=O)O1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
not applicable
Remarks:
QSAR
Principles of method if other than guideline:
The purpose of the in silico study was to determine the vapour pressure of the test item. The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.
GLP compliance:
no
Type of method:
other:
Remarks:
QSAR model
Specific details on test material used for the study:
Not applicable
Key result
Temp.:
25 °C
Vapour pressure:
1.01 Pa
Remarks on result:
other: QSAR model
Conclusions:
The vapor pressure for test item was predicted to be 1.01 Pa at 25°C.
Test item falls within the applicability domain of the model except for descriptor domain and was therefore predicted by extrapolation for its vapour pressure. Therefore, this endpoint value can only be considered for an approximate estimation of the volatility of the substance.
Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the vapour pressure of the consituents of the test item . This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) (1) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 104, "Vapour Pressure" (2). The criterion predicted was the vapour pressure at 25°C in Pascals.

The purpose of the in silico study was to determine the vapour pressure of the test item. The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.

The vapor pressure for test item was predicted to be 1.01 Pa at 25°C. Test item falls within the applicability domain of the model except for descriptor domain and was therefore predicted by extrapolation for its vapour pressure. Therefore, this endpoint value can only be considered for an approximate estimation of the volatility of the substance.

Description of key information

Individual Vapour Pressure of the two constituents ranging between 1.01 and 1.10 Pa (calculated values) at 25°C.

The substance is considered of low volatility.

Key value for chemical safety assessment

Additional information

No experimental study was available on the substance.

Calculated values from a validated QSAR are proposed for the two constituents. The result is expressed as a range, no key value was determined.