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Vapour pressure

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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

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Trimethyl-dodecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCC
Trimethyl-tridecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCC
Trimethyl-tetradecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCC
Trimethyl-pentadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCC
Trimethyl-hexadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCC
Trimethyl-octadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCCCC
Dimethyl-didodecyl ammonium (C 26) [Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
Dimethyl-ditridecyl ammonium (C 28) [Cl-].CCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC
Dimethyl-ditetradecyl ammonium (C 30) [Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC
Dimethyl-dipentadecyl ammonium (C 32) [Cl-].CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCC
Dimethyl-dihexadecyl ammonium (C 34) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
Dimethyl-dioctadecyl ammonium (C 38) [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
Tridodecyl-methyl ammonium (C 36) [Cl-].CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
Tritridecyl-methyl ammonium (C 39) [Cl-].CCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
Tritetradecyl-methyl ammonium (C 42) [Cl-].CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Tripentadecyl-methyl ammonium (C 45) [Cl-].CCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Trihexadecyl-methyl ammonium (C 48) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Trioctadecyl-methyl ammonium (C 54) [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached justification

5. APPLICABILITY DOMAIN
- Descriptor domain:
Molecular weight

- Similarity with analogues in the training set:
As the model does not work for charged molecules, the uncharged molecule was used as input. However, the vapour pressure of the charged (ionic) molecule is expected to be even lower than the uncharged molecule. Thus, the calculation is a worst case assumption.

6. ADEQUACY OF THE RESULT
Since the substance falls within the molecular weight range predictivity of the model used, the prediction is sufficient to provide reliable results for classification and labelling and risk assessment. Furthermore, the vapour pressure obtained from the QSAR prediction is very low as has been expected based on the ionic structure of the substance, which substantiates the assumption that testing of vapour pressure is technically not feasible.
Principles of method if other than guideline:
estimation by calculation using EpiSuite V4.11, MPBPVP v1.43
GLP compliance:
no
Type of method:
other: QSAR (EpiSuite V4.11, MPBPVP v1.43, modified Grain method)
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: C12 monoalkyl trimethyl derivative; modified Grain method

individual calculated values

 

SMILES

VP at 25°C [Pa] (Modified Grain Method)

Trimethyl-dodecyl ammonium 

[Cl-].C[N+](C)(C)CCCCCCCCCCCC

1.24E-006

Trimethyl-tridecyl ammonium

[Cl-].C[N+](C)(C)CCCCCCCCCCCCC

5.17E-007

Trimethyl-tetradecyl ammonium

[Cl-].C[N+](C)(C)CCCCCCCCCCCCCC

2.16E-007

Trimethyl-pentadecyl ammonium

[Cl-].C[N+](C)(C)CCCCCCCCCCCCCCC

8.95E-008

Trimethyl-hexadecyl ammonium

[Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCC

3.73E-008

Trimethyl-octadecyl ammonium

[Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCCCC

7.13E-009

Dimethyl-didodecyl ammonium (C 26)

[Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC

1.08E-010

Dimethyl-ditridecyl ammonium (C 28)

[Cl-].CCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC

1.97E-011

Dimethyl-ditetradecyl ammonium (C 30)

[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC

3.56E-012

Dimethyl-dipentadecyl ammonium (C 32)

[Cl-].CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCC

6.36E-013

Dimethyl-dihexadecyl ammonium (C 34)

[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC

1.13E-013

Dimethyl-dioctadecyl ammonium (C 38)

[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC

2.55E-012

Tridodecyl-methyl ammonium (C 36)

[Cl-].CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC

8.22E-015

Tritridecyl-methyl ammonium (C 39)

[Cl-].CCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)CCCCCCCCCCCCC

5.87E-016

Tritetradecyl-methyl ammonium (C 42)

[Cl-].CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC

4.11E-017

Tripentadecyl-methyl ammonium (C 45)

[Cl-].CCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC

3.7E-018

Trihexadecyl-methyl ammonium (C 48)

[Cl-].CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

4.07E-019

Trioctadecyl-methyl ammonium (C 54)

[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

4.72E-021

Conclusions:
The vapour pressure of Di-C12-18 alkyldimethyl ammonium chloride was calculated to be

Description of key information

</=1.24E-6 Pa at 25°C (EpiSuite V4.11, MPBPVP v1.43, Modified Grain method)

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

The determination of the vapour pressure of Di-C12-18 alkyldimethyl ammonium chloride is technically not possible: the expected value of vapour pressure for the pure substance cannot be measured due to residual content of solvent (water, isopropanol) which results in a higher solvent vapour pressure than test substance vapour pressure (</=1.24E-6 Pa at 25°C (EpiSuite V4.11, MPBPVP v1.43, Modified Grain method)). The residual content of solvent cannot be reduced below the limit of measurement with reasonable effort.