Development of a workflow incorporating in silico approaches to assess the chronic toxic effects of pharmaceuticals on algae

Abstract

The purpose of this study is to develop a workflow to assess the chronic toxic effect of pharmaceuticals on algae with the aim of building a system to support the environmental risk assessment. Algal toxicity prediction results calculated by two QSAR models, KATE and ECOSAR, were evaluated by applicability domain and prediction accuracy. Several pharmaceuticals with specific toxicity mechanisms and high sensitivity to algae were grouped into categories. Based on the results, a workflow was built to assess the chronic toxic effects on algae using QSAR or category approach.