1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

April 2013

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: 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: C1CCC(CC1)NCC(CS(=O)(=O)O([Na]))O

Test no.:

#1

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.

Key result

Test no.:

#2

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR predicted value: The substance is within the applicability domain of the model.

SMILES : C1CCC(CC1)NCC(CS(=O)(=O)O([Na]))O

CHEM  : 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)

MOL FOR: C9 H18 N1 O4 S1 Na1

MOL WT : 259.30

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

Vapor Pressure Estimations (25 deg C):

(Using BP: 601.22 deg C (estimated))

(Using MP: 259.88 deg C (estimated))

VP: 7.56E-021 mm Hg (Antoine Method) : 1.01E-018 Pa (Antoine Method)

VP: 3.63E-016 mm Hg (Modified Grain Method) : 4.85E-014 Pa (Modified Grain Method)

VP: 6.89E-013 mm Hg (Mackay Method) : 9.18E-011 Pa (Mackay Method)

Selected VP: 3.63E-016 mm Hg (Modified Grain Method) : 4.85E-014 Pa (Modified Grain Method)

Subcooled liquid VP: 1.34E-013 mm Hg (25 deg C, Mod-Grain method) : 1.79E-011 Pa (25 deg C, Mod-Grain method)

Conclusions:

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.85E-14 Pa at 25 °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 the test item was calculated to be 4.85E-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.

Reference 2

Endpoint:

vapour pressure

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Description of key information

The melting point is between 200 °C and 300 °C. Thus the experimental determination was replaced by an appropriate calculation method (reference 4.6 -1, reference 4.2 -1).

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 4.85E-14 Pa at 25 °C. The substance is within the applicability domain of the model (reference 4.6 -2).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

In accordance with column 2 adaptation statement of Annex VII Regulation (EC) No 1907/2006 (REACH), the determination of the vapour pressure (as required in section 7.5 of Annex VII) was waived as the melting point is between 200 °C and 300 °C. Thus the experimental determination was replaced by an appropriate calculation method.

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 4.85E-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.