The Use of Computer Based Structure−Activity Relationships in the Risk Assessment of Industrial Chemicals
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (4) , 672-677
- https://doi.org/10.1021/ci9501305
Abstract
The concept of a two-step approach toward the assessment of toxicity endpoints for a chemical is proposed. The first step involves the selection of chemical analogues for which toxicity data is available in a noncongeneric database. The next step is the derivation of a Quantitative Structure-Activity Relationship (QSAR) for the chemical domain, predetermined by the selection rules. The software tools needed for the computer implementation of such an approach are summarized. By making use of them, we have derived aquatic toxicity QSARs, of which two are given as example. The latter pertain to chemicals that have been automatically extracted from noncongeneric databases, after defining the substructure recognition rules implied by the putative mechanism of toxicity.Keywords
This publication has 18 references indexed in Scilit:
- Reactive substructures in the prediction of aquatic toxicity dataAquatic Toxicology, 1994
- Application of SAR methods to non-congeneric data bases assocated with carcinogenicity and mutagenicity: Issues and approachsMutation Research - Fundamental and Molecular Mechanisms of Mutagenesis, 1994
- From atoms and bonds to three-dimensional atomic coordinates: automatic model buildersChemical Reviews, 1993
- A QSAR Approach for Estimating the Aquatic Toxicity of Soft Electrophiles [QSAR for Soft Electrophiles]Quantitative Structure-Activity Relationships, 1993
- Structure‐Toxicity Relationships for α, β‐Unsaturated Alcohols in FishQuantitative Structure-Activity Relationships, 1993
- Uncouplers of oxidative phosphorylation.Environmental Health Perspectives, 1990
- Rules for distinguishing toxicants that cause type I and type II narcosis syndromes.Environmental Health Perspectives, 1990
- Mechanisms of general anesthesia.Environmental Health Perspectives, 1990
- Structure–Toxicity Relationships for the Fathead Minnow, Pimephales promelas: Narcotic Industrial ChemicalsCanadian Journal of Fisheries and Aquatic Sciences, 1983
- Bond indices and valencyJ. Chem. Soc., Dalton Trans., 1973