Review of Software Tools for Toxicity Prediction

Abstract

When assessing the properties of chemicals, the easiest and most consistent way of applying (Quantitative) Structure-Activity Relationship ([Q]SAR) models is to use ready-made software that implements the models via a user-friendly interface. A wide range of software tools are available for predicting physicochemical properties, toxicological endpoints and other biological effects, as well as fate in the environment and biological organisms. Typically, a given software package predicts multiple properties and endpoints, and some are extensible, allowing the user to develop new models or include new knowledge. In addition to (Q)SAR models and rulebases that are incorporated in software tools, there is a growing scientific literature which reports thousands of (Q)SARs. In this report, we give an overview of the software packages that are commonly used in the assessment of chemical toxicity. These software packages are potentially useful in the hazard and risk assessment of chemicals, including for regulatory purposes. However, the applicability of any given software tool needs to be carefully evaluated and documented. LIST OF ABBREVIATIONS ADME Absorption, Distribution, Metabolism, Elimination ADMET Absorption, Distribution, Metabolism, Elimination and Toxicity CASE Computer Automated Structure Evaluation EC European Commission ECHA European Chemicals Agency ECETOC European Centre for Ecotoxicology and Toxicology of Chemicals EPI Estimation Programs Interface EU European Union IC50 Half Maximal Inhibitory Concentration JRC Joint Research Centre LD50 Median Lethal Dose LMC Laboratory of Mathematical Chemistry LOAEL Lowest Observed Adverse Effect Level MCASE Multi Computer Automated Structure Evaluation MC4PC Multi CASE for Personal Computer MRDD Maximum Recommended Daily Dose MTD Maximum Tolerated Dose OECD Organisation for Economic Cooperation and Development OPS Optimal Predictive Space PASS Prediction of Activity Spectra for Substances (Q)SAR (Quantitative) Structure-Activity Relationship QMRF QSAR Model Reporting Format QPRF QSAR Prediction Reporting Format REACH Registration, Evaluation, Authorisation and Restriction of Chemicals SDF Structure Data file SRC Syracuse Research Corporation TEST Toxicity Estimation Software Tool TIMES Tissue MEtabolism Simulator TTC Threshold of Toxicological Concern US EPA United States Environmental Protection Agency