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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
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
Guideline:
other: REACH guidance on QSARS R.6
Deviations:
no
Principles of method if other than guideline:
Estimation of vapour pressure using MPBPVPwin v1.43 as part of EPISuite
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES: CL[Cr]1(CL)(O[Cr](CL)(CL)(O=C(O1)C(=C)C)O)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.
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.

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

SMILES : CL[Cr]1(CL)(O[Cr](CL)(CL)(O=C(O1)C(=C)C)O)O

CHEM  :

MOL FOR: C4 H7 CL4 O5 Cr2

MOL WT : 380.90

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

  

Boiling Point: 451.84 deg C (Adapted Stein and Brown Method)

 

Melting Point: 277.28 deg C (Adapted Joback Method)

Melting Point: 150.17 deg C (Gold and Ogle Method)

Mean Melt Pt : 213.72 deg C (Joback; Gold,Ogle Methods)

Selected MP: 175.59 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 451.84 deg C (estimated))

(Using MP: 175.59 deg C (estimated))

VP: 1.77E-012 mm Hg (Antoine Method) : 2.36E-010 Pa (Antoine Method)

VP: 5.39E-011 mm Hg (Modified Grain Method) : 7.18E-009 Pa (Modified Grain Method)

VP: 3.01E-008 mm Hg (Mackay Method) : 4.01E-006 Pa (Mackay Method)

 

Selected VP: 5.39E-011 mm Hg (Modified Grain Method) : 7.18E-009 Pa (Modified Grain Method)

Subcooled liquid VP: 1.97E-009 mm Hg (25 deg C, Mod-Grain method) : 2.62E-007 Pa (25 deg C, Mod-Grain method)

Conclusions:
Using MPBPVPWIN v1.43 the vapour pressure of the test item was calculated to be 7.18E-9 Pa at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

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

Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 7.18E-9 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.

Endpoint:
vapour pressure
Type of information:
other: publication
Adequacy of study:
supporting study
Study period:
2005
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
The test method was not reported.
GLP compliance:
no
Type of method:
other: not specified
Key result
Temp.:
20 °C
Vapour pressure:
44 hPa
Conclusions:
The vapour pressure of isopropanol was stated to be 44 hPa at 20 °C.
Endpoint:
vapour pressure
Type of information:
other: publication
Adequacy of study:
supporting study
Study period:
1985
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
The test method is not specified.
GLP compliance:
no
Type of method:
other: not specified
Key result
Temp.:
20 °C
Vapour pressure:
240 hPa
Conclusions:
The vapour pressure of acetone was stated to be 240 hPa and 20 °C.
Endpoint:
vapour pressure
Type of information:
other: publication
Adequacy of study:
supporting study
Study period:
2003
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
The test method is not specified.
GLP compliance:
no
Type of method:
other: not specified
Key result
Temp.:
20 °C
Vapour pressure:
2.339 kPa
Conclusions:
The vapour pressure of water at 20 °C was published to be 2.3388 kPa.
Endpoint:
vapour pressure
Type of information:
other: publication
Adequacy of study:
supporting study
Study period:
2000
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
Test method is not specified.
GLP compliance:
no
Type of method:
other: not specified
Key result
Temp.:
20 °C
Vapour pressure:
0.09 kPa
Conclusions:
The vapour pressure if Methacrylatic acid was stated to be 0.09 kPa at 20 °C.

Description of key information

Technically not feasible.

Key value for chemical safety assessment

Additional information

In accordance with section 2 of REACH Annex XI, the vapour pressure study does not need to be performed when the substance is not stable. The test item consists of a main component with several solvents which are complexometrically bonded to the main component. The main component is not stable without the solvents. In a vapour pressure study the vapour pressure of the different solvents will be determined. Therefore, the study is technically not feasible.

Additionally, using MPBPVPwin v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency the theoretical vapour of the test item was calculated to be 7.18E-9 Pa. As supporting information literature values of the vapour pressure of the test items components were included.