There are platforms in the market for the prediction of physicochemical, toxicological and ecotoxicological properties of small molecules for regulatory purposes, such as QSAR ToolBox, VEGA, DEREK, TOPKAT and ToxCast, but these tools are not specifically focus in the nanomaterials (NM), for this reason it is needed a new platform specialized in nanoQSAR models, like our ProtoPRED tool. The NanoQSAR project include a compendium of robust and validated Quantitative Structure Activity Relationships (QNTR) models adapted to nanomaterials to predict relevant endpoints.
The expected results are: The development of nanoQSAR models to predict physicochemical, toxicological and environmental effects of relevant metal oxide (MOx) nanoparticles and QDs, in order to allow future investigations related with effects of nanomaterials and the validation of the models; To provide new computational derived information on the physicochemical, toxicological, ecotoxicological and environmental endpoints for REACH; The implementation of the nanoQSAR models in a computational platform allowing for the fast and cheap evaluation of the toxicological profiles of NMs for regulatory purposes.
To fortify the EU’s scientific and technological bases and the European Research Area (ERA), the NanoQSAR project has potential scientific impact. From one side, the project has allowed to reinforce the computing systems through the development of nanoQSAR models in the field of nanotoxicology. On the other side, NanoQSAR project has expanded the knowledge of the physicochemical, toxicological and environmental effects of relevant metal oxide (MOx) nanoparticles and QDs.
NanoQSAR project will have a potential societal impact, as it would improve the quality of life of citizens, given that the project has helped to reach a better understanding of the potential harmful effects of NMs on human health and the environment by studying the knowledge gaps in the toxicokinetic and toxic mechanism of NMs. Finally, the application of computational methods, in combination with in vitro validation, has contributed to reduce animal testing in the traditional laboratory assays following the 3Rs principle.
Finally, NanoQSAR project will have an important economic/technological impact and will boost Europe’s innovation capacity, competitiveness, and jobs by providing new computational information on the physicochemical, toxicological, ecotoxicological and environmental endpoints for REACH. Computational models help with the compliance of rules as set out in the European directives for registration and labelling of compounds, like REACH, BPR, CLP, etc. These internationally regulations promote the use of the computational techniques as alternative methods, that have the guarantee of the OECD principles. Regarding the REACH legislation for nanomaterials, the ProtoPRED platform will be attractive to manufacturers and importers of NMs as a non-testing tool for risk assessment. Moreover, NanoQSAR project has contributed to increasing efficiency, decreasing costs and increasing profits, as allow us to work in a virtual environment.
