Fatty acids C16-18 (even numbered), mono and di esters with Sucrose

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

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
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further 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 attached information and information as provided in "Any other information on results 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:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite KOWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of compounds with experimental logP values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had problems with the provided molecule structure. The final dataset has 9,961 compounds.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Component 1

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Component 2

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Component 3

Temp.:

20 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Component 4

Reference 2

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

Nov 13, 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

LOQ of the method is higher as estimated value of vapor pressure

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Version / remarks:

March 23, 2006

GLP compliance:

yes (incl. QA statement)

Type of method:

static method

Temp.:

25 °C

Vapour pressure:

< 133 Pa

Remarks on result:

other: LOQ of the method is 133 Pa

Description of key information

< 0.0001 Pa at 20 °C (Mp = 55 °C) calculated with EpiSuite (modified Grain Method).

The experimental value < 133 Pa at 25 °C measured according to OECD Guideline 104 (static method) is limited by the LOQ of the method (133 Pa). The calculation values confirm the experimental results.