2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium acetate

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, but not (completely) 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
CAS Number: 65122-08-9
SMILES : c12N(C)C(=CC=CC3=N(OC(=O)C)(C)c4ccccc4C3(C)C)C(C)(C)c1cccc2
CHEM   : 3H-Indolium, 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1 - propenyl]-1,3,3-trimethyl-, acetate
MOL FOR: C27 H32 N2 O2
MOL WT : 416.57

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 : c12N(C)C(=CC=CC3=N(OC(=O)C)(C)c4ccccc4C3(C)C)C(C)(C)c1cccc2

CHEM   : 3H-Indolium, 2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1 - propenyl]-1,3,3-trimethyl-, acetate

MOL FOR: C27 H32 N2 O2

MOL WT : 416.57

Vapor Pressure Estimations (25 deg C):

 (Using BP: 640.71 deg C (estimated))

 (Using MP: 278.33 deg C (estimated))

   VP:  9.9E-020 mm Hg (Antoine Method)

     :  1.32E-017 Pa  (Antoine Method)

   VP:  1.01E-014 mm Hg (Modified Grain Method)

     :  1.34E-012 Pa  (Modified Grain Method)

   VP:  4.12E-014 mm Hg (Mackay Method)

     :  5.49E-012 Pa  (Mackay Method)

 Selected VP:  1.01E-014 mm Hg (Modified Grain Method)

            :  1.34E-012 Pa (Modified Grain Method)

 Subcooled liquid VP:  6.3E-012 mm Hg (25 deg C, Mod-Grain method)

                    :  8.4E-010 Pa  (25 deg C, Mod-Grain method)

Conclusions:

The calculated vapour pressure is 1.34E-12 Pa

Description of key information

An experimental value for the vapour pressure has been assessed, however the result is considered not to reflect the vapour pressure of the substance, but of an impurity (acetic acid). Therefore a QSAR was performed which indicates a very low vapour pressure.

For risk assessment purposes the vapour pressure is set at 1E-06 Pa (the minimum value in EUSES).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

For this substance it is not possible to set an accurate vapour pressure due to interference of substance components that cannot be removed without loosing 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)