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

S. J. Enoch; M. J. Seed; D. W. Roberts; M. T D Cronin; S. J. Stocks; R. M. Agius

doi:10.1021/tx3003092

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

S. J. Enoch
, M. J. Seed
, D. W. Roberts
, M. T D Cronin
, S. J. Stocks
, R. M. Agius

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	2490-2498
Number of pages	8
Journal	Chemical Research in Toxicology
Volume	25
Issue number	11
DOIs	https://doi.org/10.1021/tx3003092
Publication status	Published - 19 Nov 2012

Access to Document

10.1021/tx3003092

Cite this

@article{7464e46fccb4451d904c88ee789df354,

title = "Development of mechanism-based structural alerts for respiratory sensitization hazard identification",

abstract = "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. {\textcopyright} 2012 American Chemical Society.",

author = "Enoch, \{S. J.\} and Seed, \{M. J.\} and Roberts, \{D. W.\} and Cronin, \{M. T D\} and Stocks, \{S. J.\} and Agius, \{R. M.\}",

year = "2012",

month = nov,

day = "19",

doi = "10.1021/tx3003092",

language = "English",

volume = "25",

pages = "2490--2498",

journal = "Chemical Research in Toxicology",

issn = "1520-5010",

publisher = "American Chemical Society",

number = "11",

}

TY - JOUR

T1 - Development of mechanism-based structural alerts for respiratory sensitization hazard identification

AU - Enoch, S. J.

AU - Seed, M. J.

AU - Roberts, D. W.

AU - Cronin, M. T D

AU - Stocks, S. J.

AU - Agius, R. M.

PY - 2012/11/19

Y1 - 2012/11/19

N2 - 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.

AB - 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.

U2 - 10.1021/tx3003092

DO - 10.1021/tx3003092

M3 - Article

C2 - 23057518

SN - 1520-5010

VL - 25

SP - 2490

EP - 2498

JO - Chemical Research in Toxicology

JF - Chemical Research in Toxicology

IS - 11

ER -

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

Abstract

Access to Document

Fingerprint

Cite this