Diammonium iron bis(sulphate)

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 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 MPBPwin v1.43 as part of EPISuite

GLP compliance:

no

Type of method:

other: Calculation

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR predicted value: The substance is not within the applicability domain of the model.

SMILES : N(H)(H)(H)OS(=O)(=O)O[Fe]OS(=O)(=O)ON(H)(H)(H)

CHEM  :

MOL FOR: H6 N2 O8 S2 Fe1

MOL WT : 282.02

------------------------ SUMMARY MPBPWIN v1.43 --------------------

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 1083.67 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

   VP: 6.91E-084 mm Hg (Antoine Method) : 0 Pa (Antoine Method)

   VP: 7.01E-028 mm Hg (Modified Grain Method) : 9.34E-026 Pa (Modified Grain Method)

   VP: 3.26E-027 mm Hg (Mackay Method) : 4.34E-025 Pa (Mackay Method)

 Selected VP: 7.01E-028 mm Hg (Modified Grain Method)  : 9.34E-026 Pa (Modified Grain Method)

 Subcooled liquid VP: 3.59E-024 mm Hg (25 deg C, Mod-Grain method) : 4.79E-022 Pa (25 deg C, Mod-Grain method)

 

Conclusions:

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000000000479 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 MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000000000479 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 of the test item was calculated to be 0.0000000000479 Pa at 25 °C

Additional information

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

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0000000000479 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.