Fatty acids, C7-9, tetraesters with pentaerythritol

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model

Justification for type of information:

The OECD QSAR Toolbox v3.3.5 is a Quantitative Structure-Activity Relationship model that was developed by the Laboratory of Mathematical Chemistry, Bourgas, Bulgaria (http://toolbox.oasis-lmc.org). It contains several different databases with data on chemicals. The model was used to predict the skin sensitisation potential of the test substance in the database 'Protein binding alerts for skin sensitisation by OASIS v1.3'.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Principles of method if other than guideline:

Prediction based on OECD QSAR Toolbox v3.3.5 QSAR prediction of the skin sensitisation properties of the test substance. The presence of protein binding alerts that may indicate a skin sensitising potential is assessed.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-(heptanoyloxy)-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propyl heptanoate; 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate; 3-(heptanoyloxy)-2-[(heptanoyloxy)methyl]-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propyl heptanoate

EC Number:

805-289-4

Cas Number:

308065-45-4

Molecular formula:

not applicable

IUPAC Name:

3-(heptanoyloxy)-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propyl heptanoate; 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate; 3-(heptanoyloxy)-2-[(heptanoyloxy)methyl]-2-{[(3,5,5-trimethylhexanoyl)oxy]methyl}propyl heptanoate

Results and discussion

In vivo (non-LLNA)

Results

Reading:

other: QSAR prediction

Group:

other: not applicable

Dose level:

not applicable

No. with + reactions:

0

Total no. in group:

0

Clinical observations:

skin sensitisation prediction as protein binding potential: negative

Any other information on results incl. tables

The predicted skin sensitisation potential of the test substance as protein binding potential was modelled in the OECD QSAR Toolbox v3.3.5.The test substance falls within the model applicability domain for the database OASIS v1.3.No alerts were found. Therefore, the test substance is not expected to exhibit skin sensitising properties.

Smiles or other identifiers used for Tetraesters of pentaerythritol with heptanoic acid and 3,5,5-trimethylhexanoic acid as input for the model:

- O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC

- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COC(=O)CCCCCC

- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC

- O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COC(=O)CC(C)CC(C)(C)C

Applicant's summary and conclusion

Interpretation of results:

study cannot be used for classification

Conclusions:

The test material is not predicted to have skin sensitising potential.