The prediction of toxic mode of action for environmental pollutants based on physico-chemical properties
- John Moores Univ., Liverpool (United Kingdom). School of Pharmacy
- SARTOX, Marlow (United Kingdom)
- Oxford Molecular Ltd. (United Kingdom)
Aquatic ecosystems receive a wide range of potentially toxic contaminants. One approach to measure the environmental impact of these compounds is to perform costly and detailed experimental investigations. A quick and cost-effective alternative is to predict the likely effects of chemical contaminants using quantitative structure activity relationships (QSARs) which relate effects to chemical structure. One problem with the predictive approach is that QSARs can be established and used only for compounds with a common mode of toxic action. It is therefore important that a compound is assigned to the correct mode of action and that the correct QSAR is used. Two kinds of approach can be used to address this problem. In the first a compound is assigned to a class based on responses observed during experimental tests. The other approach uses chemical structural information e.g. the OECD method where compounds are classed as inert, less inert, reactive or specific acting based on chemical structure. The objective of this study was to determine whether compounds could be classified into one of the four OECD classes solely on the basis of their physico-chemical properties. Approximately 800 compounds were assigned to an OECD class and a range of properties were calculated. Discriminant analysis demonstrated that a large proportion of these compounds could be classified correctly based on two properties, namely a molecular connectivity index ({sup 2}{sub x}) and an electronic parameter (E{sub HOMO}).
- OSTI ID:
- 382731
- Report Number(s):
- CONF-9511137-; ISBN 1-880611-03-1; TRN: IM9645%%282
- Resource Relation:
- Conference: 2. Society of Environmental Toxicology and Chemistry (SETAC) world conference, Vancouver (Canada), 5-9 Nov 1995; Other Information: PBD: 1995; Related Information: Is Part Of Second SETAC world congress (16. annual meeting): Abstract book. Global environmental protection: Science, politics, and common sense; PB: 378 p.
- Country of Publication:
- United States
- Language:
- English
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