By the same authors

Classification of environmental pollutants into general mode of toxic action classes, based on molecular descriptors

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Publication details

Title of host publicationQUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES - VII
DatePublished - 1997
Pages263-275
Number of pages13
PublisherSETAC PRESS
Place of PublicationPENSACOLA
EditorsF Chen, G Schuurmann
Original languageEnglish
ISBN (Print)1-880611-23-6

Abstract

Quantitative structure-activity relationships (QSARs) relate a compound's effects to chemical structure and can be used to predict a compound's toxicity. However, QSARs can be established and used for compounds only with a common mode of toxic action. It is therefore important when using QSARs that the mode of action of a compound is identified. The objective of this study was to determine whether a compound could be assigned to 1 of 4 mode of action classes on the basis of molecular properties. Approximately 800 compounds were assigned to 1 of 4 general toxicity classes namely narcotics, polar narcotics, reactive compounds, and specific-acting compounds. A range of electronic, hydrophobic, and structural properties were calculated. Discriminant analysis with toxicity class as the input variable indicated that the general mode of action of a compound is indeed related to its molecular properties with 75% of the compounds being classified correctly based on 7 physicochemical descriptors (total dipole, log K-ow, E-HOMO, E-LUMO, Q(-), and 2 molecular connectivity indices).

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