Reaction products of 3-aminomethyl-3,5,5-trimethylcyclohexylamine with 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane

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:

2016-01-21

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 limited documentation / justification

Remarks:

Scientifically accepted calculation method. For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.

Justification for type of information:

QSAR prediction

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on IR/CSA Chapter R.6

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: REACH Annex XI section 1.3

Deviations:

no

Principles of method if other than guideline:

Estimation of vapour pressure using the Antoine method of MPBPwin v1.43

GLP compliance:

no

Specific details on test material used for the study:

Smiles: NC4CC(C)(C)CC(C)(CNCC(O)COc1ccc(cc1)C(C)(C)c3ccc(OCC(O)CNCC2(C)CC(C)(C)CC(N)C2)cc3)C4

Temp.:

25 °C

Vapour pressure:

0.001 mm Hg

Remarks on result:

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

Key result

Temp.:

25 °C

Vapour pressure:

0.131 Pa

Remarks on result:

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

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

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

Henry LC (atm-m3/mole) :  ------

Log Kow (octanol-water):  2.36 (user entered)

Boiling Point (deg C) :  248.70 (user entered)

Water Solubility (mg/L):  ------

Physical Property Inputs:

Vapor Pressure (mm Hg) :  ------

Melting Point (deg C) :  61.00 (user entered)

 

 

SMILES : NC4CC(C)(C)CC(C)(CNCC(O)COc1ccc(cc1)C(C)(C)c3ccc(OCC(O)CNCC2(C)CC(C)(C)CC(N)C2)cc3)C4

MOL FOR: C41 H68 N4 O4

MOL WT : 681.02

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

 

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 248.70 deg C (user entered))

(Using MP: 61.00 deg C (user entered))

VP: 0.00104 mm Hg (Antoine Method)

: 0.139 Pa (Antoine Method)

VP: 0.000979 mm Hg (Modified Grain Method)

: 0.131 Pa (Modified Grain Method)

VP: 0.0221 mm Hg (Mackay Method)

: 2.94 Pa (Mackay Method)

Selected VP: 0.000979 mm Hg (Modified Grain Method)

: 0.131 Pa (Modified Grain Method)

Subcooled liquid VP: 0.00212 mm Hg (25 deg C, Mod-Grain method)

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

Conclusions:

The vapour pressure of the test item was estimated to be 0.131 Pa at 25 °C.

Executive summary:

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

Using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.131 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 technically not feasible

Justification for data waiving:

other:

Description of key information

The vapour pressure of the test item was estimated to be 0.131 Pa at 25 °C.

Key value for chemical safety assessment

Vapour pressure:

0.131 Pa

at the temperature of:

25 °C

Additional information

This estimation replaces the OECD 104 vapour pressure study. The study on vapour pressure is technically not feasible, due to the melting of the test item during the test. No significant change in the mass was observed during the test, therefore, no vapour pressure for this test item can be determined. The experimental results were replaced with QSAR estimation.

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

Using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.131 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.