Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, esters with C16-18 and C18-unsatd. fatty acids, chlorides

Vapour pressure

Link to relevant study record(s)

Reference

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 and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

1. SOFTWARE
EpiSuite v4.11, US EPA, 2012

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCCN(CL)(C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm:
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method.
Equations can be found in the attached material.

- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.

- Appropriate measures of goodness-of-fit and robustness and predictivity:
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.

5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several linear and branched alkanes and alkenes, which are considered to be similar, are present in the training set.

6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment.

Qualifier:

no guideline followed

Principles of method if other than guideline:

EpiSuite V4.11, MPBPVP v1.43, Modified Grain method

GLP compliance:

no

Type of method:

other: estimation by calculation using EpiSuite V4.11, MPBPVP v1.43

Specific details on test material used for the study:

- SMILES notation: O=C(OCCN(CL)(C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

Temp.:

25 °C

Vapour pressure:

< 0 Pa

Remarks on result:

other: 7.33E-18 Pa, modified Grain method

Vapor Pressure Estimations (MPBPVP v1.43):

VP(mm Hg,25 deg C): 5.5E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 7.33E-018 (Modified Grain method)

Subcooled liquid VP: 2.82E-016 mm Hg (25 deg C, Mod-Grain method)

: 3.75E-014 Pa (25 deg C, Mod-Grain method)

Conclusions:

The vapour pressure of the main constituent of MDEA-Esterquat C16-18 and C18 unsatd. was calculated to be 7.33E-18 Pa at 25°C (EpiSuite V4.11, MPBPVP v1.43, Modified Grain method).

Description of key information

The vapour pressure of MDEA-Esterquat C16-18 and C18 unsatd.  is calculated to be <1E-09 Pa at 25°C (lowest accepted value by IUCLID as key value for chemical safety assessment).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

According to REACH regulation (Annex XI, 2.), the vapour pressure does not need to be determined if the measurement is technically not feasible due to the substance properties. MDEA-Esterquat C16-18 and C18 unsatd. represents a ionic solid at standard conditions (20°C, 1013 hPa), therefore a very low vapour pressure is to be expected.

As low residual amounts of solvent are part of the substance, the vapour pressure of MDEA-Esterquat C16-18 and C18 unsatd. itself cannot be experimentally determined.

As supporting data, a calculation is provided: the vapour pressure of the main constituent of MDEA-Esterquat C16-18 and C18 unsatd. (Ethanaminium, N,N-dimethyl-2-[(1-oxooctadecyl)oxy]-N-[2-[(1-oxooctadecyl)oxy]ethyl]-, chloride was determined) was calculated to be 7.33E-18 Pa at 25°C (EpiSuite V4.11, MPBPVP v1.43, Modified Grain method).

The vapour pressure is lower than the lowest value accepted by IUCLID in the field "Key value for chemical safety assessment" (1E-09 Pa), thus this lowest accepted value was selected as key value for chemical safety assessment.