Onium compounds, morpholinium, 4-ethyl-4-soya alkyl, Et sulfates

Vapour pressure

Link to relevant study record(s)

Reference

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Vapor Pressure

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on SPARC version v4.6, "Properties" calculation type

- Software tool(s) used including version: SPARC v4.6
- Model(s) used: Properties - Vapor Pressure (Pa)
The model utilizes a conventional LFER (Linear Free Energy Relationships), SAR (Structure Activity Relationships) and PMO (Perturbed Molecular Orbital) theory. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (315 molecules) and for the external validation (747 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'.

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: 4-{[(9E,12E)-octadeca-9,12-dienoyl]oxy}morpholine

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: 4-(hexadecanoyloxy)morpholine

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: 4-{[(9E)-octadec-9-enoyl]oxy}morpholine

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: 4-ethyl-4-(octadecanoyloxy)morpholin-4-ium

Temp.:

20 °C

Vapour pressure:

640 Pa

Remarks on result:

other: 4-ethylmorpholine

Temp.:

20 °C

Vapour pressure:

0.025 Pa

Remarks on result:

other: Ethyl sulphate

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

The calculated vapour pressures for each of the individual constituents of the UVCB substance are reported separately.

Deviations

As for other widely used (Q)SAR models, SPARC is not able to use charged structures for the calculation of physico-chemical properties. Ethyl sulphate was therefore simply neutralized. For the four ester components a different strategy was applied; the positively charged ammonium cannot be neutralized without changing the molecular structure. In order to estimate the physico-chemical properties of the substance, its ester components were therefore slightly modified, choosing a strategy that would have the lowest impact on the calculation: the ethyl group bonded to ammonium was deleted. Further details can be found in the QSAR report attached in the endpoint strudy record.

Description of key information

QSAR results for individual constituents of the substance, all at 20 °C (SPARC v4.6)

4-{[(9E,12E)-octadeca-9,12-dienoyl]oxy}morpholine: 2.05E-6 Pa

4-(hexadecanoyloxy)morpholine: 8.77E-6 Pa

4-{[(9E)-octadec-9-enoyl]oxy}morpholine: 1.33E-6 Pa

4-ethyl-4-(octadecanoyloxy)morpholin-4-ium: 7.61E-7 Pa

4 -ethylmorpholine: 640.0 Pa

Ethyl sulphate: 0.0255 Pa

Deviations

As for other widely used (Q)SAR models, SPARC is not able to use charged structures for the calculation of physico-chemical properties. Ethyl sulphate was therefore simply neutralized. For the four ester components a different strategy was applied; the positively charged ammonium cannot be neutralized without changing the molecular structure. In order to estimate the physico-chemical properties of the substance, its ester components were therefore slightly modified, choosing a strategy that would have the lowest impact on the calculation: the ethyl group bonded to ammonium was deleted. Further details can be found in the QSAR report attached in the endpoint strudy record.