Fatty acids, C16-18 (even numbered), reaction products with diethylene triamine, di-Me sulfate quaternized

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018-04-27

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

Justification for type of information:

For a detailed justification please refer to the attached justification.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Software tool(s) used including version: EPISuite v4.11
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

no

Type of method:

other: QSAR prediction

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR presition with EPISuite v4.11/MPBPWIN v1.43

Remarks:

Prediction is weighted mean of the main constituents

Key result

Temp.:

85 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR prediction with EPISuite v4.11/MPBPWIN v1.43/Prediction is weighted mean of the main constituents

Key result

Temp.:

160 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR prediction with EPISuite v4.11/MPBPWIN v1.43/Prediction is weighted mean of the main constituents

Key result

Temp.:

210 °C

Vapour pressure:

0 Pa

Remarks on result:

other: QSAR prediction with EPISuite v4.11/MPBPWIN v1.43/Prediction is weighted mean of the main constituents

In general QSAR prediction cannot be made for charged molecules, however, the present prediction was made with the two main uncharged Imidazolium compounds present in this UVCB substance. The determined values are considered to be higher than the true value for charged molecules.

Conclusions:

The vapour pressure of hydrogenated tallow/nortallow based IQAC, was determined by QSAR prediction using EPISuite v4.11/MPBPWIN v1.43. Since the substance is an UVCB and the main ingredients are charged, the QSAR prediction was made employing the two main uncharged Imidazolim compounds present in the substance. The weighted mean vapour pressure is 3.93E-20 Pa at 25°C.

Executive summary:

The vapour pressure of hydrogenated tallow/nortallow based IQACs was determined by QSAR estimation using EPISuite v4.11/MPBPWIN v1.43. The substance is an UVCB with two main ingredients, consituting 85% and 11% of the complete substance, thus these two main ingredients were used to predict the vapour pressure of the substance. Since the substance contains charged molecules and charged compounds cannot be predicted with the present QSAR methods only the respective uncharged Imidazolium compound was used for the calculation. The weighted mean vapour pressure was estimated to be 3.93E-20 Pa at 25°C.

Description of key information

- QSAR prediction of vapour pressure, since the QSAR prediction cannot be made for charged molecules, the vapour pressure was estimated for the two main (uncharged) Imidazolium compounds, weighted mean: 3.93E-20 Pa at 25 °C.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The vapour pressure of hydrogenated tallow/nortallow based IQACs was determined by QSAR estimation using EPISuite v4.11/MPBPWIN v1.43. The substance is an UVCB with two main ingredients, consituting 85% and 11% of the complete substance, thus these two main ingredients were used to predict the vapour pressure of the substance. Since the substance contains charged molecules and charged compounds cannot be predicted with the present QSAR methods only the respective uncharged Imidazolium compound was used for the calculation. The weighted mean vapour pressure was estimated to be 3.93E-20 Pa at 25°C.