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

Partition coefficient

Administrative data

Endpoint:

partition coefficient

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

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: VEGA v1.1.3
- Model(s) used: Meylan/Kowwin LogP Model version 1.1.4
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

Partition coefficient type:

octanol-water

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

Partition coefficient

Type:

log Pow

Partition coefficient:

> 10

Remarks on result:

other: QSAR result, no information on temperature and pH available

Any other information on results incl. tables

For detailed information on the results please refer to the attached reports.

Applicant's summary and conclusion

Conclusions:

log Pow > 10