[No public or meaningful name is available]

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Scientifically accepted calculation method. For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

Justification for type of information:

1. SOFTWARE
OPERA

2. MODEL (incl. version number)
OPERA v2.9

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Na+].[Na+].CCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6, May 2008

Principles of method if other than guideline:

- Software tool(s) used including version: Opera v2.9
- Model(s) used: OPERA-model for Vapor pressure
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

GLP compliance:

no

Type of method:

other: estimated by calculation

Specific details on test material used for the study:

Smiles: [Na+].[Na+].CCCCCCCCCCCCOC1OC(COCC(O)COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C(O)C(O)C1O

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Conclusions:

The vapour pressure of the test item was estimated to be 8.23e-10 Pa at 25 °C.

Executive summary:

Using OPERA v2.9, the vapour pressure of the test item was calculated to be 8.23e-10 Pa at 25 °C.

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The vapour pressure was estimated to be 8.23e-10 Pa (at 25°C) using the OPERA programme (v2.9).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

A QSAR method predicts the vapour pressure of this substance to be  8.23e-10 Pa at 25°C.

In accordance with the specific rules given in column 2 - Annex VII of REACH, if the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient. The substance decomposes at 205°C before melting.