Dodecyl laurate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

Sep 03 - 08, 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

Estimation method

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Principles of method if other than guideline:

Estimation procedure in accordance with the test method OECD Guideline 104 "OECD Guideline For The Testing Of Chemicals, adopted by the Council on 23 March 2006, Vapour Pressure" ANNEX Estimation Method newest version (R.S: Boethling, D. Mackay, Handbook of Property Estimation Methods for Chemicals, Lewis Publishers, 2000, Cap. 3 - Vapour Pressure, Grain-Watson Method, p.53-65) was used. This method is applied for vapour pressures between 1E+03 to 1E-07 mbar. This deviates from the older version published in OECD Guideline 104 and it was used due to the differentiation between solids and liquids, which results in a more precise estimate.

GLP compliance:

no

Type of method:

other: see "Principles of method" below. For the preliminary estimation, DSC method was used

Temp.:

20 °C

Vapour pressure:

<= 0.009 Pa

Remarks on result:

other: The calculation is based on the lowest possible boiling temperature

Temp.:

50 °C

Vapour pressure:

<= 0.31 Pa

Remarks on result:

other: The calculation is based on the lowest possible boiling temperature

The Grain-Watson estimation was applied as outlined in the section "Any other information of materials and methods".

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 is 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

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".

Description of key information

<= 0.0091 Pa at 20 °C (OECD 104)

<= 0.31 Pa at 50 °C (OECD 104)