Is the QSAR Toolbox the Tool You Need?

By Esther Haugabrooks, PhD, Toxicologist
Physicians Committee for Responsible Medicine
Posted August 7, 2020

The OECD QSAR Toolbox, like many software programs that utilize Quantitative Structure–Activity Relationship (QSAR) models, is a tool that helps researchers, industry, and regulators fill data gaps using regression analysis. The Toolbox; however, is one of the few programs that offers free software downloads and comprehensive free tutorials.  

The Toolbox, maintained by a collaboration between the OECD and the European Union’s European Food Safety Authority (EFSA), is routinely updated, sometimes 2 a year. The latest version, QSAR Toolbox 4.4.1, contains 902 (Q)SAR models for predicting chemical and toxicity information including ecotoxicology and human health hazards. 

Part of the support offered for this tool is a free Discussion Forum where users can create an account and ask questions tailored to their specific research needs and data to QSAR experts and a community of QSAR toolbox users.

Thousands of users worldwide benefit from the integration of a stated 57 databases containing 92,134 chemicals equaling over 2.6 million measured data points. 

For more information, see resources found on the Toolbox’s home page as well as the following Toolbox references and case studies:

• Chushak YG, Shows HW, Gearhart JM, Pangburn HA. In silico identification of protein targets for chemical neurotoxins using ToxCast in vitro data and read-across within the QSAR toolbox. Toxicol Res (Camb). 2018;7(3):423-431. Published 2018 Mar 12. doi:10.1039/c7tx00268h
• Schultz TW, Diderich R, Kuseva CD, Mekenyan OG. The OECD QSAR Toolbox Starts Its Second Decade. Methods Mol Biol. 2018;1800:55-77. doi:10.1007/978-1-4939-7899-1_2
• Fukuchi J, Kitazawa A, Hirabayashi K, Honma M. A practice of expert review by read-across using QSAR Toolbox. Mutagenesis. 2019;34(1):49-54. doi:10.1093/mutage/gey046
• Kuseva C, Schultz TW, Yordanova D, et al. The implementation of RAAF in the OECD QSAR Toolbox. Regul Toxicol Pharmacol. 2019;105:51-61. doi:10.1016/j.yrtph.2019.03.018