Session 6: Modelling Nanomaterial's effects

Modelling the environmental and human health impact of nanomaterials
Session 6: Modelling Nanomaterial's effects

Robert Rallo


Departament d’Enginyeria Informatica i Matematiques. Universitat Rovira i Virgili, Tarragona, Catalunya, Spain


Associate Professor


Nanotechnology has considerable global socioeconomic value and the benefits afforded by nanoscale materials and processes are expected to have significant impacts on almost all industries and areas of society. However, the safe application of nanotechnology at an industrial scale requires the careful consideration of the potential environmental and human health risks that may result from the introduction of engineered nanoparticles in the environment. The development of future generations of safe-by-design nanoparticles requires the understanding of the mechanisms that govern their effects and interactions with living organisms. Traditionally, animal testing has been considered as the most reliable source of data for hazard and risk assessment. However, the huge amount of possible types of nanoparticles makes the application of traditional toxicity testing methods unfeasible for nanomaterials. Alternative testing strategies, combining in vitro high content screening with in silico toxicity prediction tools, are thus fundamental to ensure the safe application of nanotechnology.

In silico nanotoxicology is based on the establishment of robust and reliable relationships between structure and properties of nanoparticles and their interactions with biological systems (i.e., structure-activity relationships, SAR). Despite the incipient efforts in nanotoxicity modeling, the large number of possible nanoparticle types (e.g., diverse combinations of cores, surface modifications, functionalization, morphology, and size) hinders the development of universal models. The establishment of robust SARs for nanoparticles requires large repositories of high-quality characterization data (structure, physicochemical properties, endpoint information) that are not yet available. It is thus fundamental to put in place the proper computational strategies to accelerate the extraction and integration of existing information into consistent repositories so that in silico toxicity assessment tools can be developed and validated.

In this talk, we will summarize the progress made so far in the field of computational modeling of nanoparticle effects. We will summarize some of the major outcomes of MODERN (Modeling the Environmental and Human Health Effects of Nanomaterials), an EU FP7 Project that focuses on the understanding of the processes governing the interactions of nanoparticles with biological systems and their associated mechanisms of toxicity with the purpose of developing computational tools for nanosafety assessment.