Nanoparticle evaluation toolbox

An EU-funded consortium is developing computational models and tools to meet the challenge within the scope of the project 'Modelling properties, interactions, toxicity and environmental behaviour of engineered nanoparticles' (NANOPUZZLES). Computational power can be superior to experimental testing in terms of throughput and accuracy. It also eliminates or at least significantly minimises the need for animal testing.

NANOPUZZLES is modelling the relationships among the structure, properties, molecular interactions and toxicity of selected classes of engineered NPs. Scientists chose metal oxide NPs and carbon-based NPs due to both their widespread application and their commercial availability.

NanoDATA is classifying engineered NPs based on existing physicochemical and toxicity data. The NANOPUZZLES approach is based on the established ISA-TAB-Nano specification for sharing nanomaterials research data in spread sheet-based format. Data from 200 articles were transferred into ISA-TAB-Nano files. Novel approaches were also developed for scoring the data quality.

NanoDESC is developing 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 is developing models to predict and explain the interactions of engineered NPs with biological systems and small molecules. Work includes study of interactions with solvents and with the environment, and the effect of measurement or modelling on results (quantum mechanical effects). The team has a computational protocol with rules for computation of the interactions (interaction energies).

Finally, NanoQSAR is developing quantitative relationships between chemical structure and toxicological targets, which will extend understanding of toxicity and behaviour of emerging nanoparticles by establishing relations between experimental (based on available, validated data) and computational properties. This part of the puzzle unifies all other project findings. The team has developed preliminary nano-QSAR models for selected conditions.

NANOPUZZLES outcomes will enable complete characterisation of an NP and its activity in the environment without the need for extensive animal testing. The tools will thus benefit materials designers, regulatory agencies and consumers.