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Toxicological information

Skin sensitisation

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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

Constituent 1
Chemical structure
Reference substance name:
Tetraesters of pentaerythritol with heptanoic acid and 3,5,5-trimethylhexanoic acid
EC Number:
805-289-4
Cas Number:
1078141-95-3
Molecular formula:
not applicable
IUPAC Name:
Tetraesters of pentaerythritol with heptanoic acid and 3,5,5-trimethylhexanoic acid

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.