Development of Mechanism-Based Structural Alerts for Respiratory Sensitization Hazard Identification

This study outlines how mechanistic organic chemistry related to covalent bond formation can be used to rationalize the ability of low molecular weight chemicals to cause respiratory sensitization. The results of an analysis of 104 chemicals which have been reported to cause respiratory sensitizatio...

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Bibliographic Details
Published in:Chemical research in toxicology 2012-11, Vol.25 (11), p.2490-2498
Main Authors: Enoch, S. J, Seed, M. J, Roberts, D. W, Cronin, M. T. D, Stocks, S. J, Agius, R. M
Format: Article
Language:English
Subjects:
Allergens - adverse effects
Allergens - chemistry
Humans
Molecular Structure
Molecular Weight
Organic Chemicals - adverse effects
Organic Chemicals - chemistry
Quantitative Structure-Activity Relationship
Respiratory Hypersensitivity - chemically induced
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Summary:This study outlines how mechanistic organic chemistry related to covalent bond formation can be used to rationalize the ability of low molecular weight chemicals to cause respiratory sensitization. The results of an analysis of 104 chemicals which have been reported to cause respiratory sensitization in humans showed that most of the sensitizing chemicals could be distinguished from 82 control chemicals for which no clinical reports of respiratory sensitization exist. This study resulted in the development of a set of mechanism-based structural alerts for chemicals with the potential to cause respiratory sensitization. Their potential for use in a predictive algorithm for this purpose alongside an externally validated quantitative structure–activity relationship model is discussed.
ISSN:0893-228X
1520-5010
DOI:10.1021/tx3003092