The European Comission funds a project titled “Structure-activity relationship modelling of REACH-relevant endpoints to predict the toxicity of engineered nanomaterials”, as part of the Horizon 2020 Marie Skłodowska-Curie Actions.
The main objective of this project is to develop and validate a series of computational QSAR (Quantitative Structure-Activity Relationships) models to predict the toxic and environmental effects produced by nanomaterials, as well as other physico-chemical properties that could be relevant to its register in REACH. For nanomaterials, in contrast with molecules, the substances to register are not only defined by their chemical composition, but also by their structure. Thus, additional descriptors necessary to reflect the nanostructure directly or indirectly should be considered in the models.
Nanotechnology, a blooming discipline, takes advantage of the properties that materials present when they form structures on the nanoscale (approximately between 1 and 100 nm), which are different from those found in more classic forms (such as bulk or in solution). However, their different properties, together with their ability to cross biological barriers and enter living beings, mean that nanomaterials may pose health and environmental risks that need to be studied. Therefore, the development of chemoinformatic models to predict the physicochemical, biological and environmental properties of nanomaterials is essential to facilitate the development of this field and the implantation of these materials in a safe and compliant manner.
One of the challenges of this project is the collection and analysis of experimental data on both the toxicological properties of nanomaterials and their characterization. Not only is there less information available in the literature, but there are no standardized protocols such those commons in other areas. Therefore, it is necessary to evaluate the homogeneity and suitability of the data for the construction of quality models, both for toxicity measurements and the characterization of nanoparticles.
To develop QSAR models of nanomaterials, it is necessary to develop and calculate new descriptors. On the one hand, we are analyzing the use as descriptors of the characterization of nanomaterials obtained in the literature, such as their size or shape or their electrical properties. In addition, descriptors that take into account the nanostructure are being calculated, such as those that depend on the size and shape of the nanoparticle or those that reflect the topology of its crystalline structure. On the other hand, because they are common nanomaterials, descriptors to reproduce the electronic behavior of the inorganic materials are required, either through electronic calculations based on quantum mechanics or with descriptors built from atomic or ionic values with less computational cost.
Finally, the development of this project will allow the implementation of a computer tool, an online platform, that will allow the prediction of the toxicity and ecotoxicity of nanoparticles from various families based on basic and easy-to-obtain experimental parameters of the nanomaterials.
This project will be funded thanks to the European Grant Program “Marie Skłodowska-Curie Actions, Individual Fellowships (MSCA-IF)”, and more specifically through the “Society and Enterprise panel (MSCA-IF-EF-SE)”.