N,N,N-tri-C8-C10-alkyl-N-methyl-1-aminium sulfate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2019-09-23 to 2019-09-26

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Version / remarks:

30 May 2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Version / remarks:

adopted 23 March 2006

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

ISO 17025 compliance

Type of method:

static method

Temp.:

20 °C

Vapour pressure:

< 200 Pa

Conclusions:

The vapour pressure of Quarternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates determined by the vapour pressure balance (dynamic method) according to OECD guideline 104 (adopted 23 March 2006) and EU test method A.4 (30 May 2008) is reported to be < 2 hPa at 20°C.

Executive summary:

The vapour pressure of Quarternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates determined by the vapour pressure balance (dynamic method) according to OECD guideline 104 (adopted 23 March 2006) and EU test method A.4 (30 May 2008) is reported to be < 2 hPa at 20°C.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key 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, US EPA, 2012

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(CCCCCCC)N(CCCCCCCC)CCCCCCCC
CCCCCCCCN(H)(C)(CCCCCCCC)CCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm:
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method. Equations can be found in the attached material.

- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.

- Appropriate measures of goodness-of-fit and robustness and predictivity:
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.

5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.

6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment.

Principles of method if other than guideline:

Estimation of the vapour pressure of the components by QSAR (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43)

GLP compliance:

no

Remarks:

not applicable for in silico study

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: residual Amine

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Quat

Temp.:

65 °C

Vapour pressure:

0.135 Pa

Remarks on result:

other: residual Amine

Temp.:

65 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Quat

Temp.:

90 °C

Vapour pressure:

1.66 Pa

Remarks on result:

other: residual Amine

Temp.:

90 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Quat

Conclusions:

The vapour pressure of Quaternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates is

Description of key information

The vapour pressure of Quarternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates determined by the vapour pressure balance (dynamic method) according to OECD guideline 104 (adopted 23 March 2006) and EU test method A.4 (30 May 2008) is reported to be < 2 hPa at 20°C.

Due to the detection limit of the experimental method, a QSAR calculation was additionally performed: The vapour pressure of Quaternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates was calculated to be </=0.000426 at 20°C (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

20 °C

Additional information

The vapour pressure of Quarternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates determined bythe vapour pressure balance (dynamic method) according to OECD guideline 104 (adopted 23 March 2006) and EU test method A.4 (30 May 2008) is reported to be < 2 hPa at 20°C.

Due to the detection limit of the experimental method, a QSAR calculation was additionally performed: The vapour pressure of Quaternary ammonium compounds, tri-C8-C10-alkylmethyl, Me sulfates was calculated to be </=0.000426 at 20°C (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43).