QSAR Toolbox – workflow and major functionalities

^*Dedication: This publication is dedicated to Gilman Veith who was a pioneer of the application of QSARs to industrial chemicals. He saw the importance of making toxicological information available to the broadest possible audience and maximizing its use through chemical categories. He laid the foundation for the development of a QSAR based expert system and in 2008 his efforts culminated with the public release of the pilot version of the OECD QSAR Toolbox.

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.

Keywords:

• Category approach
• Toolbox
• read-across
• trend analysis
• QSAR
• data gap filling

Notes

^* Dedication: This publication is dedicated to Gilman Veith who was a pioneer of the application of QSARs to industrial chemicals. He saw the importance of making toxicological information available to the broadest possible audience and maximizing its use through chemical categories. He laid the foundation for the development of a QSAR based expert system and in 2008 his efforts culminated with the public release of the pilot version of the OECD QSAR Toolbox.