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Physical & Chemical properties

Vapour pressure

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Administrative data

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

Data source

Referenceopen allclose all

Reference Type:
other: EPIWIN calculation
Title:
Unnamed
Year:
2016
Report Date:
2016
Reference Type:
other: EPI Suite™
Title:
Unnamed
Year:
2012
Reference Type:
publication
Title:
Unnamed
Year:
1990
Reference Type:
publication
Title:
Unnamed
Year:
1985

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSARS R.6
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

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid
Specific details on test material used for the study:
SMILES: CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5

Results and discussion

Vapour pressureopen allclose all
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: The substance is within the applicability domain of the model.
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: The substance is within the applicability domain of the model.

Any other information on results incl. tables

SMILES : CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5

CHEM :

MOL FOR: C25 H31 N1 O7

MOL WT : 457.53

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

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

Vapor Pressure Estimations (25 deg C):

(Using BP: 652.73 deg C (estimated))

(Using MP: 283.94 deg C (estimated))

VP: 1.75E-026 mm Hg (Antoine Method)

: 2.33E-024 Pa (Antoine Method)

VP: 1.85E-019 mm Hg (Modified Grain Method)

: 2.47E-017 Pa (Modified Grain Method)

VP: 1.74E-014 mm Hg (Mackay Method)

: 2.31E-012 Pa (Mackay Method)

Selected VP: 1.85E-019 mm Hg (Modified Grain Method)

: 2.47E-017 Pa (Modified Grain Method)

Subcooled liquid VP: 1.36E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-014 Pa (25 deg C, Mod-Grain method)

Applicant's summary and conclusion

Conclusions:
Using MPBPWIN v1.43 the lvapour pressure of the test item was calculated to be XXX Pa at 25 °C. The substance is (not) within the applicability domain of the model. (Thus the estimation may be less accurate.)
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 XXX 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.