QSAR Toolbox – workflow and major functionalities

TLDR

The OECD QSAR Toolbox is a free, all‑inclusive software that integrates theoretical knowledge, experimental data, and computational tools to fill (eco)toxicity data gaps and support hazard assessment through category approaches such as read‑cross and trend analysis. This article describes the Toolbox workflow and its main functionalities. The Toolbox follows a logical workflow that begins with substance identification, profiling of structural characteristics and toxic mechanisms, building categories of similar chemicals, collecting data for those chemicals, and using existing experimental data to fill data gaps.

Abstract

The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, providing an 'all inclusive' tool for the application of category approaches, such as read-across and trend analysis, in a single software application, free of charge. The Toolbox incorporates theoretical knowledge, experimental data and computational tools from various sources into a logical workflow. The main steps of this workflow are substance identification, identification of relevant structural characteristics and potential toxic mechanisms of interaction (i.e. profiling), identification of other chemicals that have the same structural characteristics and/or mechanism (i.e. building a category), data collection for the chemicals in the category and use of the existing experimental data to fill the data gap(s). The description of the Toolbox workflow and its main functionalities is the scope of the present article.