Acetamide, N-(2,4-dinitrophenyl)-, reaction products with 1-methyl-2,4-dinitrobenzene and sodium sulfide (Na2(Sx)), leuco derivatives

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020-01-10

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.

Data source

Reference

Reference 1

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2020

Report date:

2020

Reference 2

Reference Type:

other: EPI Suite™

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

U.S. Environmental Protection Agency

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Reference 3

Reference Type:

publication

Title:

Handbook of Chemical Property Estimation Methods

Author:

Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.

Year:

1990

Bibliographic source:

Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.   1990.   Handbook of Chemical Property Estimation Methods.  Washington, DC: American Chemical Society, Chapter 14.

Reference 4

Reference Type:

publication

Title:

Environmental Exposure From Chemicals

Author:

Lyman, W.J.

Year:

1985

Bibliographic source:

Lyman, W.J.  1985.   In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

Acetamide, N-(2,4-dinitrophenyl)-, reaction products with 1-methyl-2,4-dinitrobenzene and sodium sulfide (Na2(Sx)), leuco derivatives

EC Number:

288-896-1

EC Name:

Acetamide, N-(2,4-dinitrophenyl)-, reaction products with 1-methyl-2,4-dinitrobenzene and sodium sulfide (Na2(Sx)), leuco derivatives

Cas Number:

85940-08-5

Molecular formula:

not applicable

IUPAC Name:

Reaction product of N-(2,4-dinitrophenyl)acetamide with 1-methyl-2,4-dinitrobenzene and polysulfide, leuco derivatives

Test material form:

solid: particulate/powder

Details on test material:

Test item: Leuco Sulphur Brown 46
Appearance: Brown powder
CAS No: 85940-08-5

Specific details on test material used for the study:

SMILES: CSSc1cc(NS=2Cc3c(SSC)c(SC)c(N)cc3N=2)c(N)c(SS)c1N

Results and discussion

Vapour pressure

Vapour pressure 1

Temp.:

20 °C

Vapour pressure:

0 mm Hg

Remarks on result:

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

Vapour pressure 2

Key result

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

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

Any other information on results incl. tables

Vapor Pressure Estimations (20 deg C):

(Using BP: 762.48 deg C (estimated))

(Using MP: 335.21 deg C (estimated))

VP       : 2.05E-030 mm Hg (Antoine Method), 2.74E-028 Pa (Antoine Method)

VP       : 2.72E-019 mm Hg (Modified Grain Method), 3.62E-017 Pa (Modified Grain Method)

VP       : 1.6E-018 mm Hg (Mackay Method), 2.13E-016 Pa (Mackay Method)

Selected VP     : 2.72E-019 mm Hg (Modified Grain Method), 3.62E-017 Pa (Modified Grain Method)

Subcooled liquid VP     : 1.21E-015 mm Hg (20 deg C, Mod-Grain method), 1.61E-013 Pa (20 deg C, Mod-Grain method)

 

Applicant's summary and conclusion

Conclusions:

Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 3.62E-017 Pa at 20 °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 3.62E-017 Pa at 20 °C (EPI Suite, 2020).

 

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.