Cluster analysis of acrylates to guide sampling for toxicity testing

A set of 143 acrylates drawn from the TSCA inventory have been investigated for structurally defined clusters of compounds to simplify sampling for future toxicity screening. Each acrylate was represented by eight descriptors calculated from the molecular structure. Several standard clustering methods have been used to find five natural clusters of compounds. These five clusters are largely populated by compounds with similar chemical attributes with separate clusters formed for compounds with high absolute partial atomic charges, hydrophobic compounds, small compounds, halogenated compounds, and large or oligomeric compounds.