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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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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cited_by cdi_FETCH-LOGICAL-a348t-83fb63668f8d9e04f68442aaf03773fea4e607e1dc3092fef5e27d63220507e63
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container_issue 11
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creator Enoch, S. J
Seed, M. J
Roberts, D. W
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description 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.
doi_str_mv 10.1021/tx3003092
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source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
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
title Development of Mechanism-Based Structural Alerts for Respiratory Sensitization Hazard Identification
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