Computational Characterisation of Chemicals and Datasets in Terms of Organic Functional Groups - a New Toxtree Rulebase

Abstract

Toxtree is a freely available, user-friendly and extensible software application that is designed to make structure-based predictions for a number of toxicological endpoints and mechanisms of chemical action. The platform has been developed by the Joint Research Centre in collaboration with Ideaconsult Ltd (Sofia, Bulgaria) with a range of modules developed by various contributors. One of the modules developed as an extension to Toxtree is aimed at the identification of organic functional groups in query chemicals. The rulebase consists of 204 organic functional groups recognised by the “Checkmol” program, which was developed by Dr Norbert Haider, University of Vienna. A new Functional Group Profiler, has been coded as a Toxtree module by the Istituto Superiore di Sanita’ (Rome, Italy). The Toxtree profiler, called ISSFUNC, can be used to screen and characterise chemicals as a basis for read-across, category formation and (Q)SAR analysis. It can also be used for the global comparison of datasets, such as model training and test sets and chemical inventories. LIST OF ABBREVIATIONS ISS Istituto Superiore di Sanita ISSCAN Istituto Superiore di Sanita database on chemical carcinogens EPA Environmental Protection Agency (USA) EU European Union JRC Joint Research Centre QSAR Quantitative Structure-Activity Relationships REACH Registration, Evaluation, Authorisation and Restriction of Chemicals CONTENTS