3-methoxybutyl acetate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

other: QSAR

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Model considered reliable by OECD

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other:

Title:

OECD Toolbox V1.1

Author:

OECD

Year:

2009

Bibliographic source:

http://www.oecd.org/document/23/0,3343,en_2649_34379_33957015_1_1_1_1,00.html

Materials and methods

Test guideline

Qualifier:

no guideline required

Version / remarks:

QSAR/OECD

Principles of method if other than guideline:

Binding of the allergen to cutaneous protein is considered a compulsory first step in the mechanism of sensitisation. OECD Toolbox predicts the ability of a substance to be a sensitiser based on known structural alerts, including those published by Ashby et al., 1995.

GLP compliance:

no

Remarks:

Not applicable

Justification for non-LLNA method:

Binding of the allergen to cutaneous protein is considered a compulsory first step in the mechanism of sensitisation. OECD Toolbox reported that there would be 'no binding' of 3 -methoxybutan-1 -ol to protein. This is consistent with its simple alkyl backbone, there is no obvious structural alert for sensitisation with 3 -methoxybutan-1 -ol. However, it is considered inappropriate to complete the results field for traditional sensitisation tests.
The (Q)SAR model used is OECD Toolbox V1.1, and may be used for the prediction of sensitisation of substances.
All mechanistic profiling methods and the OASIS skin sensitisation database were used for the prediction.
Calculation by the sensitisation module is appropriate for this substance as it falls within the applicability of the model.
The structural domain: organic functional groups included alcohol, ether, methyl, methylene, non-cyclic neutral organics
The result of the prediction is compared with other weight of evidence information in the endpoint summary.

Test material

Test material information

Constituent 1

Reference substance name:

3-methoxybutan-1-ol

EC Number:

219-741-8

EC Name:

3-methoxybutan-1-ol

Cas Number:

2517-43-3

Molecular formula:

C5H12O2

IUPAC Name:

3-methoxybutan-1-ol

Details on test material:

Model run with the following SMILES code structure to represent test material
C(C)(CCO)OC

Results and discussion

Any other information on results incl. tables

Binding of the allergen to cutaneous protein is considered a compulsory first step in the mechanism of sensitisation. OECD Toolbox reported that there would be 'no binding' of 3 -methoxybutan-1 -ol to protein. This is consistent with its simple alkyl backbone, there is no obvious structural alert for sensitisation with 3 -methoxybutan-1 -ol. However, it is considered inappropriate to complete the results field for traditional sensitisation tests.

The (Q)SAR model used is OECD Toolbox V1.1, and may be used for the prediction of sensitisation of substances.

All mechanistic profiling methods and the OASIS skin sensitisation database were used for the prediction.

Calculation by the sensitisation module is appropriate for this substance as it falls within the applicability of the model.

The structural domain: organic functional groups included alcohol, ether, methyl, methylene, non-cyclic neutral organics

The result of the prediction is compared with other weight of evidence information in the endpoint summary.

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information as 'no binding' to protein was predicted by OECD Toolbox

Conclusions:

Binding of the allergen to cutaneous protein is considered a compulsory first step in the mechanism of sensitisation. OECD Toolbox reported that there would be 'no binding' of 3 -methoxybutan-1 -ol to protein. This is consistent with its simple alkyl backbone, there is no obvious structural alert for sensitisation with 3 -methoxybutan-1 -ol. The result of the prediction is compared with other weight of evidence information in the endpoint summary.