[2-[[2-cyano-3-[4-[ethylbenzylamino]phenyl]-1-oxoallyl]oxy]ethyl]trimethylammonium chloride

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: BPMPWIN v 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : c(ccc1CN(c(ccc2C=C(C(#N))C(=O)OCCN(CL)(C)(C)C)cc2)CC)cc1
CHEM  : Ethanaminium, 2-[[2-cyano-3-[4-[ethyl(phenylmethyl)amino]phenyl]-1-oxo-2-propenyl]oxy]-N,N,N-trimethyl-, chloride
MOL FOR: C24 H30 CL1 N3 O2
MOL WT : 427.98

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Not specified

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: default temperature

MPBPVP (v1.43) Program Results:

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

Experimental Database Structure Match: no data

 

SMILES : c(ccc1CN(c(ccc2C=C(C(#N))C(=O)OCCN(CL)(C)(C)C)cc2)CC)cc1

CHEM  : Ethanaminium, 2-[[2-cyano-3-[4-[ethyl(phenylmethyl)amino]phenyl]-1-oxo-2-propenyl]oxy]-N,N,N-trimethyl-, chloride

MOL FOR: C24 H30 CL1 N3 O2

MOL WT : 427.98

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

 

Estimations (25 deg C):

(Using BP: 671.38 deg C (estimated))

VP: 9.23E-022 mm Hg (Antoine Method)

: 1.23E-019 Pa (Antoine Method)

VP: 1.02E-015 mm Hg (Modified Grain Method)

: 1.36E-013 Pa (Modified Grain Method)

VP: 4.52E-015 mm Hg (Mackay Method)

: 6.03E-013 Pa (Mackay Method)

Selected VP: 1.02E-015 mm Hg (Modified Grain Method)

: 1.36E-013 Pa (Modified Grain Method)

Subcooled liquid VP: 9.69E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.29E-010 Pa (25 deg C, Mod-Grain method)

Selected VP:  1.02E-015 mm Hg (Modified Grain Method)

                 :  1.36E-013 Pa (Modified Grain Method)

Conclusions:

The calculated vapour pressure is 1.36E-16 Pa

Description of key information

The vapour pressure as determined in the test by Consilab (2017) is 20.9 hPa, which is similar to the vapour pressure of the component acetic acid. The QSAR calculated value is 1.36E-13 Pa, which provides an indication that the vapour pressure of the chromophore is very low.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The substance as tested contains acetic acid. The vapour pressure as assessed in the study (Consilab 2017) is similar to the literature values of the vapour pressure of acetic acid. Therefore the result of this study is considered not reliable. The QSAR as performed indicates that the vapour pressure of the chromophore is extremely low.

For this substance it is not possible to set an accurate vapour pressure due to interference of substance components that cannot be removed without losing the stability of the substance.

For risk assessment purposes the vapour pressure of the substance has been set at 1E-6 Pa (minimum value that is applicable for EUSES)