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Quantitative structure‐activity relationships for human health effects: Commonalities with other endpoints
Author(s) -
Cronin Mark T. D.,
Dearden John C.,
Walker John D.,
Worth Andrew P.
Publication year - 2003
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1897/01-274
Subject(s) - quantitative structure–activity relationship , endpoint determination , toxicity , computational biology , biology , toxicology , bioinformatics , chemistry , clinical trial , organic chemistry
This article describes the use of quantitative structure‐activity relationships (QSARs) to predict toxicity endpoints for ecologically relevant and human‐surrogate species. The interrelationships between the endpoints, and the possibilities of exploring the commonalities of chemical action from one species to another as well as from one endpoint to another, are evaluated. A number of toxic endpoints are discussed including mutagenicity and carcinogenicity; developmental toxicity (teratogenicity); acute toxicity; skin sensitization; skin, eye, and sensory irritation; and the modeling of membrane permeability. A number of electrophilic molecular substructures have been identified that are common to a number of toxicities. It is postulated that if such a substructure is observed in a molecule, it may exhibit a range of toxicities. Further, there appear to be relationships between the toxicity to ecologically relevant and human‐surrogate species, which may allow for appreciation and possible extrapolation in both directions. Overall, however, QSARs are limited by the paucity of available toxicological data and information.