3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

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 the Antoine method of 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: O=C=N/c1ccc(cc1C)c2ccc(\N=C=O)c(C)c2

Key result

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

Temp.:

25 °C

Vapour pressure:

0.003 Pa

Remarks on result:

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

Vapor Pressure Estimations (25 deg C):

 (Using BP: 364.35 deg C (estimated))

 (Using MP: 71.70 deg C (user entered))

   VP: 8.36E-006 mm Hg (Antoine Method)

     : 0.00111 Pa (Antoine Method)

   VP: 2.18E-005 mm Hg (Modified Grain Method)

     : 0.0029 Pa (Modified Grain Method)

   VP: 4.16E-005 mm Hg (Mackay Method)

     : 0.00555 Pa (Mackay Method)

 Selected VP: 2.18E-005 mm Hg (Modified Grain Method)

            : 0.0029 Pa (Modified Grain Method)

 

Subcooled liquid VP: 6.01E-005 mm Hg (25 deg C, Mod-Grain method)

                    : 0.00801 Pa (25 deg C, Mod-Grain method)

           

Conclusions:

Using MPBPWIN v1.43 the lvapour pressure of the test item was calculated to be 0.0029 Pa (Modifiied Grain Method) at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The vapour pressure was calculated using the Modified Grain Method of 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 0.0029 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

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARS R.6

Version / remarks:

May 2008

Deviations:

no

Principles of method if other than guideline:

Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (1994-2013 ACD/Labs)
Advanced Chemistry Development (ACD/Labs) Software V11.02 (1994-2013 ACD/Labs)
Input parameter: SMILES code

GLP compliance:

no

Type of method:

other: estimation by calculation

Key result

Temp.:

25 °C

Vapour pressure:

0 Torr

Remarks on result:

other: corresponding to 2.85E-5 mbar (conversion: 760 torr = 1.013 bar)

Conclusions:

The vapour pressure of 3,3'-Dimethylbenzidine (TODA) was estimated by calculation to be 2.14E-5 Torr at 25 °C corresponding to 2.85E-05 mbar at 25 °C.

Executive summary:

The vapour pressure of 3,3'-Dimethylbenzidine (TODA) was estimated by calculation to be 2.14E-5 Torr at 25 °C corresponding to 2.85E-05 mbar at 25 °C.

Description of key information

The vapour pressure of TODI was calculated by means of the program MPBPVPWIN v1.43, which is part of the program compilation EPI Suite. The vapour pressure of TODI at 25 °C was estimated to be 2.21E-05 mm Hg corresponding to 0.0029 Pa using the Modified Grain method.

 

Key value for chemical safety assessment

Vapour pressure:

0.003 Pa

at the temperature of:

25 °C

Additional information

As experimental measurements of substances with appreciable very low vapour pressure provide technical difficulties, an experimental study on the vapour pressure of TODI was not performed. The estimated vapur pressure was determined to be 0.0029 Pa at 25°C using EPISuite calculation.

The vapour pressure TODI's hydrolysis degradation product 4,4 -bi-o-toluidine (TODA) was reported to be 6.92E-07 mmHg at 25 °C corresponding to 9.225E-07 mbar at 25 °C. Furthermore, the vapour pressure of 4,4 -bi-o-toluidine (TODA) was estimated by calculation to be 2.14E-5 Torr at 25 °C corresponding to 2.85E-05 mbar at 25 °C.