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Physical & Chemical properties

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
Dimethyl-dihexadecyl ammonium (C34) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
Dimethyl-hexadecyl-heptadecyl ammonium (C35) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
Dimethyl-diheptadecyl ammonium (C 36) [Cl-].CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
Dimethyl-heptadecyl-octadecyl ammonium (C37) [Cl-].CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
Dimethyl-dioctadecyl ammonium (C 38) [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)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.
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: Modified Grain Method; di-C16 derivative
Temp.:
60 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Modified Grain Method; di-C16 derivative
Temp.:
80 °C
Vapour pressure:
0 Pa
Remarks on result:
other: Modified Grain Method; di-C16 derivative

individual calculated values:

 

SMILES

VP [Pa] (Modified Grain Method)

 

 

25°C

60°C

80°C

Dimethyl-dihexadecyl ammonium (C34)

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

1.13E-013

3.42E-08

5.27E-07

Dimethyl-hexadecyl-heptadecyl ammonium (C35)

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

 

5.42E-11

1.83E-08

2.94E-07

Dimethyl-diheptadecyl ammonium (C 36)

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

2.65E-11

9.76E-09

1.63E-07

Dimethyl-heptadecyl-octadecyl ammonium (C37)

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

 

1.3E-11

5.2E-09

9.07E-08

Dimethyl-dioctadecyl ammonium (C 38)

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

2.55E-012

2.76E-09

5.02E-08
Conclusions:
The vapour pressure of Di-C14-18 alkyldimethyl ammonium methosulfate was calculated to be

Description of key information

</=1.13E-013 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 vapour pressure of Di-C14-18 alkyldimethyl ammonium methosulfate was calculated to be </=1.13E-013 Pa at 25°C (EpiSuite V4.11, MPBPVP v1.43, Modified Grain method).