Fatty acids, C16-18 and C18-hydroxy, oligomeric reaction products with adipic acid, decanoic acid, isooctadecanoic acid, octanoic acid, pentaerythritol and stearic acid

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017

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.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

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

Test material

Test material information

Constituent 1

Reference substance name:

Fatty acids, C16-18 and C18-hydroxy, oligomeric reaction products with adipic acid, decanoic acid, isooctadecanoic acid, octanoic acid, pentaerythritol and stearic acid

EC Number:

500-320-5

EC Name:

Fatty acids, C16-18 and C18-hydroxy, oligomeric reaction products with adipic acid, decanoic acid, isooctadecanoic acid, octanoic acid, pentaerythritol and stearic acid

Cas Number:

130353-58-1

Molecular formula:

not applicable, the substance is UVCB

IUPAC Name:

1,6-bis({2-[(hexadecanoyloxy)methyl]-3-hydroxy-2-(hydroxymethyl)propyl}) hexanedioate; 1-{2-[(decanoyloxy)methyl]-3-hydroxy-2-[(octadecanoyloxy)methyl]propyl} 6-[3-hydroxy-2-(hydroxymethyl)-2-{[(3-methylheptadecanoyl)oxy]methyl}propyl] hexanedioate; 3-hydroxy-2-{[(6-{[3-hydroxy-2-(hydroxymethyl)-2-[(octadecanoyloxy)methyl]propyl]peroxy}-6-oxohexanoyl)oxy]methyl}-2-(hydroxymethyl)propyl 12-hydroxyoctadecanoate

Test material form:

solid

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

0.001 Pa

Any other information on results incl. tables

Modified Grain method. 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”