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Vapour pressure

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Endpoint:
vapour pressure
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018-03-19
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
Justification for type of information:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Reference:
Composition 0
Composition 0
Composition 0
Composition 0
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6
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:
CP pure
SMILES: ON(H)(H)(H)C(=O)N(H)(H)(H)O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model. No experimental melting and boiling point were available. Therefore, the estimate may be less accurate.
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model. No experimental melting and boiling point were available. Therefore, the estimate may be less accurate.

------------------------ SUMMARY MPBVP v1.43 --------------------

 

Boiling Point: 600.51 deg C (Adapted Stein and Brown Method)

 

Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 236.97 deg C (Gold and Ogle Method)

Mean Melt Pt : 293.41 deg C (Joback; Gold,Ogle Methods)

Selected MP: 259.55 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 600.51 deg C (estimated))

(Using MP: 259.55 deg C (estimated))

VP: 1.35E-021 mm Hg (Antoine Method) : 1.8E-019 Pa (Antoine Method)

VP: 9.39E-017 mm Hg (Modified Grain Method) : 1.25E-014 Pa (Modified Grain Method)

VP: 7.25E-013 mm Hg (Mackay Method) : 9.66E-011 Pa (Mackay Method)

Selected VP: 9.39E-017 mm Hg (Modified Grain Method) : 1.25E-014 Pa (Modified Grain Method)

Subcooled liquid VP: 3.44E-014 mm Hg (25 deg C, Mod-Grain method) : 4.59E-012 Pa (25 deg C, Mod-Grain method)

Conclusions:
Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 1.25E-14 Pa at 25 °C. The substance is within the applicability domain of the model. No experimental melting and point point are available. Thus, the estimation may be less accurate.
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 the test item was calculated to be 1.25E-14 Pa at 25 °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

The study is technically not feasible. For further risk assessment a QSAR estimated value of 1.25E-14 Pa at 25 °C was used.

Key value for chemical safety assessment

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

Additional information

In accordance with Annex XI of REACH, the test on vapour pressure does not need to be conducted when the vapour pressure of the test item is predicted be outside the limits of measurement. The estimated vapour pressure of the test item is below the limit of every established method for measuring vapour pressure. Therefore, the test is technically not feasible.

Additionally, 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 the test item was calculated to be 1.25E-14 Pa at 25 °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.