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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Deviations:
no
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES: Sc1cc2Nc3cc(S)c(N)cc3Sc2cc1N
Key result
Temp.:
20 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.
Key result
Temp.:
20 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

Component 2:

SMILES : Sc1cc2Nc3cc(S)c(N)cc3Sc2cc1N

MOL FOR: C12 H11 N3 S3

MOL WT : 293.42

 

Vapor Pressure Estimations (20 deg C):

(Using BP: 498.76 deg C (estimated))

(Using MP: 212.02 deg C (estimated))

VP: 1.19E-012 mm Hg (Antoine Method), 1.59E-010 Pa (Antoine Method)

VP: 1.17E-010 mm Hg (Modified Grain Method), 1.56E-008 Pa (Modified Grain Method)

VP: 3.53E-010 mm Hg (Mackay Method), 4.71E-008 Pa (Mackay Method)

Selected VP: 1.17E-010 mm Hg (Modified Grain Method), 1.56E-008 Pa (Modified Grain Method)

Subcooled liquid VP: 1.42E-008 mm Hg (20 deg C, Mod-Grain method), 1.9E-006 Pa (20 deg C, Mod-Grain method)

Conclusions:
Using MPBPWIN v1.43 the vapour pressure of component 2 represented by the theoretical structure of its monomeric unit was calculated to be 1.56E-008 Pa at 20 °C. The substance is within the applicability domain of the model.
Executive summary:

The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using using MPBPWIN v1.43 the vapour pressure of component 2 was calculated to be 1.56E-008 Pa at 20 °C (EPI Suite, 2014).

 

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.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Deviations:
no
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES: CSC6=C7Sc8c9ccccc9ccc8N=C7C=2SC=3C(=O)C(SC)=C4Sc5c(N=C4C=3SC=2C6(=O))ccc1ccccc51
Key result
Temp.:
20 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.
Key result
Temp.:
20 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

Vapor Pressure Estimations (20 deg C):

(Using BP: 898.06 deg C (estimated))

(Using MP: 349.84 deg C (estimated))

VP: 3.37E-046 mm Hg (Antoine Method), 0 Pa (Antoine Method)

VP: 2.73E-023 mm Hg (Modified Grain Method), 3.65E-021 Pa (Modified Grain Method)

VP: 1.61E-022 mm Hg (Mackay Method), 2.14E-020 Pa (Mackay Method)

Selected VP: 2.73E-023 mm Hg (Modified Grain Method), 3.65E-021 Pa (Modified Grain Method)

Subcooled liquid VP: 1.9E-019 mm Hg (20 deg C, Mod-Grain method), 2.54E-017 Pa (20 deg C, Mod-Grain method)

Conclusions:
Using MPBPWIN v1.43 the vapour pressure of component 1 represented by the theoretical structure of its monomeric unit was calculated to be 3.65E-021 Pa at 20 °C. The substance is within the applicability domain of the model.
Executive summary:

The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using using MPBPWIN v1.43 the vapour pressure of component 1 was calculated to be 3.65E-021 Pa at 20 °C (EPI Suite, 2014).

 

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

Using MPBPWIN v1.43 the vapour pressure of component 1 and 2 represented by the theoretical structure of their monomeric units was calculated to be 3.65E-021 Pa and 1.56E-008 Pa at 25 °C, respectively. Both components are within the applicability domain of the model. Thus, the estimation is considered to be accurate. The vapour pressure of Component 2 is seen as worst case, and therefore, defined as key value.

Key value for chemical safety assessment

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

Additional information

The vapor pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using MPBVP v1.43 the vapour pressure of component 1 and 2 represented by the theoretical structure of their monomeric units was calculated to be 3.65E-021 Pa and 1.56E-008 Pa at 25 °C, respectively. (EPI Suite, 2014).

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.