There are platforms in the market for the prediction of human toxicological properties of small molecules for regulatory purposes, such as QSAR ToolBox, VEGA, DEREK, TOPKAT and ToxCast, but usually these platforms don’t bring together all the necessary models. For this reason, the goal is to have all the possible human toxicity endpoints in the same platform. In the same direction, we want to have all these models not only with the best metrics possible, but also supplying a complete documentation for regulatory purposes, having a very competitive QMRFs attach to each model. Moreover, the inclusion of a module able to perform predictions based on ITS workflows gives the platform an extra value against other existing tools.
The expected results are: The development of QSAR models to predict human toxicity effects of organic compounds, mainly related to genotoxicity endpoints; The generation of a consensus model for genotoxicity following the rules supplied in the REACH documentation; And the implementation of all the generated models, including the ITS workflow, allowing the fast and cheap evaluation of the toxicological profiles of chemical compounds for regulatory purposes, in a user-friendly web-platform.
To enhance the scientific and technological foundations of the EU and contribute to the European Research Area (ERA), the GenoQSAR project holds the promise of significant scientific impact. From one side, the project has allowed to reinforce the computing systems through the development of GenoQSAR models in the field of human toxicology. On the other side, GenoQSAR project has expanded the scope of the toxicological IATAs, being capable of a complete computational translation of the REACH rules for the genotoxicity ITS and allowing to mix in an effective way experimental and predicted data to deliver a global genotoxicity prediction.
GenoQSAR project will have also a potential societal impact, as it would improve the quality of life of citizens, given that the project has helped to obtain some promising results in some endpoints less studied from the QSAR side, as the neurotoxicity one. Moreover, the application of computational methods contributes to the reduction of animal testing in traditional laboratory assays, aligning with the principles of the 3Rs: refinement, reduction, and replacement.
Finally, the GenoQSAR project will have significant economic and technological influence, enhancing Europe's innovation capacity and competitiveness by providing novel computational insights into human toxicology endpoints for REACH. The utilization of computational models supports adherence to the European directives related to the registration and labelling of compounds, such as REACH, BPR, CLP, among others. These international regulations advocate for the use of computational techniques as alternative methods, aligning with the principles set by the OECD. Furthermore, the GenoQSAR project has played a role in augmenting efficiency, reducing costs, and increasing profits by enabling work in a virtual environment.
