Several different chemical properties/activities must be contemporaneously taken into account to prioritize compounds for their hazardous behaviour. Examples of application of chemoinformatic methods, such as Principal Component Analysis for obtaining ranking indexes and Hierarchical Cluster Analysis for grouping chemicals with similar properties, are summarized for various classes of compounds of environmental concern. These cumulative end-points are then modelled by validated Quantitative Structure-Activity Relationships, based on theoretical molecular descriptors, to predict the potential hazard of new chemicals.
Prioritization of chemicals based on chemoinformatic analysis
GRAMATICA, PAOLA
2016-01-01
Abstract
Several different chemical properties/activities must be contemporaneously taken into account to prioritize compounds for their hazardous behaviour. Examples of application of chemoinformatic methods, such as Principal Component Analysis for obtaining ranking indexes and Hierarchical Cluster Analysis for grouping chemicals with similar properties, are summarized for various classes of compounds of environmental concern. These cumulative end-points are then modelled by validated Quantitative Structure-Activity Relationships, based on theoretical molecular descriptors, to predict the potential hazard of new chemicals.
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