(hexadecylamidopropyl)trimethylammonium chloride

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ACD labs

2. MODEL (incl. version number)
ACD/Percepta 14.0.0 (Build 2726)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCC(=O)(NCCCN(CL)(C)(C)C)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm: see attached information
- Defined domain of applicability: The model does not work for charged molecules, thus, the uncharged molecule was used as input. A maximum of 255 atoms excluding hydrogen can be calculated; and only C, H, O, S, P, N, F, Cl, Br, I, Se, Si, Ge, Pb, Sn, As, and B are permitted elements.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information

5. APPLICABILITY DOMAIN
The model does not work for charged molecules, thus, the uncharged molecule was used as input.

6. ADEQUACY OF THE RESULT
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. Thus, the calculation is a worst case assumption.

Qualifier:

no guideline available

Principles of method if other than guideline:

The software ACD / Lab was used for the calculation of the vapour pressure

GLP compliance:

no

Key result

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for similar substance

Temp.:

40 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for similar substance

Temp.:

60 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Calculated value for similar substance

Temp.:

80 °C

Vapour pressure:

0.002 Pa

Remarks on result:

other: Calculated value for similar substance

Executive summary:

The vapour pressure of the substance was estimated by means of calculation on a structurally related substance (N-[3-(Dimethylamino)propyl]hexadecan-1-amide). The software used for the calculation was ACD/Percepta 14.0.0 (Build 2726). As it is not possible to calculate vapour pressures for charged molecules, the calculation was carried out for the neutral molecule. A value of 0.00000027 Pa was obtained at 20 °C.

Description of key information

vapour pressure: 2.7E-07 Pa at 20°C; calculation (ACD/Percepta 14.0.0, Build 2726); calculated with uncharged test material N-[3-(Dimethylamino)propyl]hexadecan-1-amide

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

20 °C

Additional information

The vapour pressure of C16 Alkylamidopropyltrimethylammonium Chloride was estimated by means of calculation on a structurally related substance (N-[3-(Dimethylamino)propyl]hexadecan-1-amide) . The software used for the calculation was ACD/Percepta 14.0.0 (Build 2726). A value of 0.00000027 Pa was obtained at 20 °C.

 

The vapour pressure of C16 Alkylamidopropyltrimethylammonium Chloride was calculated to be 2.77E-12 Pa at 25°C using the Modified Grain Method (EpiSuite v4.11, MPBVP v1.43).

 

The source substance N-[3-(Dimethylamino)propyl]hexadecan-1-amide used for calculation of the vapour pressure of the registration substance is non-quaternised and non-ionic but otherwise identical in head-group and carbon chain length and thus represents a worst case. Due to the ionic nature of the target substance, the vapour pressure is expected to be even lower.