Model for nanoparticle behaviour and properties
An EU-funded consortium has developed computational models and tools to address this task through the project NANOPUZZLES (Modelling properties, interactions, toxicity and environmental behaviour of engineered nanoparticles). Computational power can be superior to experimental testing in terms of throughput and accuracy and reduces the need for animal testing. Therefore the project developed computational algorithms related to 4 thematic areas known as NANODATA, NANODESC, NANOINTER, and NANOQSAR respectively. This enabled researchers to model the relationships among the structure, properties, molecular interactions and toxicity of selected classes of engineered NPs. The main objective of the first theme NANODATA was to classify engineered NPs based on existing physicochemical and toxicity data. The approach was based on the established Investigation/Study/Assay (ISA) tab-delimited (TAB) (ISA-TAB-Nano) specification for sharing nanomaterials research data in spread sheet-based format. The format is a general-purpose framework with which to collect and communicate complex metadata Data from 200 articles were transferred into ISA-TAB-Nano files. Novel approaches were also developed for scoring the data quality. NANODESC developed a framework for the optimal characterisation of the structure of engineered nanoparticles with use of appropriate descriptors and by categorising them according to structural similarities. Many new groups of descriptors were defined and identified as building blocks of predictive models. NanoINTER created models to predict and explain the interactions of engineered NPs with biological systems and small molecules. A set of techniques has been proposed for the study of the effect of the environment on the interacting systems. A computational protocol has also been developed for the reliable calculation of the properties of large interacting systems. The final theme NANOQSAR developed quantitative relationships between chemical structure and toxicological targets. These will extend understanding of the toxicity and behaviour of emerging nanoparticles by establishing relations between experimental (based on available, validated data) and computational properties. This final part of the puzzle will unify all the other findings from the project. Application of the methods developed will enable the prediction of toxicity and the behaviour of nanoparticles from their structure and/or physicochemical properties without the need for performing extensive empirical testing. This will reduce costs and the need for animal testing. The tools developed will benefit materials designers, regulatory agencies and consumers and lead to the design and engineering of nanomaterials that are of low risk to humans and the environment.
Keywords
Nanoparticles, NANOPARTICLES, toxicity, algorithms, ISA-TAB-Nano, computational protocol, nanomaterials
