Development of mechanism-based structural alerts for respiratory sensitization hazard identification

Research output: Contribution to journalArticle

  • External authors:
  • S. J. Enoch
  • M. J. Seed
  • D. W. Roberts
  • M. T D Cronin
  • R. M. Agius


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. © 2012 American Chemical Society.

Bibliographical metadata

Original languageEnglish
Pages (from-to)2490-2498
Number of pages8
JournalChemical Research in Toxicology
Issue number11
Publication statusPublished - 19 Nov 2012