NANOPUZZLES

"Modelling properties, interactions, toxicity and environmental behaviour of engineered nanoparticles"

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 Obiettivo del progetto (Objective)

'Nanotechnology is rapidly expanding. However, some types of engineered nanoparticles can be toxic for living organisms and exhibit negative impact on the environment. Thus, the design of new nanomaterials must be supported by a rigorous risk analysis. Following the recommendations by the EU REACH system and regarding ethical aspects, the risk assessment procedures should be performed with possible reduction of living animal use. The main objective of the NanoPuzzles project is to create new computational methods for comprehensive modelling the relationships between the structure, properties, molecular interactions and toxicity of engineered nanoparticles. The methods will be based on the Quantitative Structure - Activity Relationship approach, chemical category formation and read-across techniques. Those methods have been widely used in risk assessment of other groups of priority chemicals. But, because of some specific reasons, they can not be applied directly to nanoparticles. We will be developing novel methods within four complimentary areas ('puzzles'), namely: (i) evaluation of physico-chemical and toxicological data available for nanoparticles (NanoDATA), (ii) developing novel descriptors of nanoparticles' structure (NanoDESC), (iii) investigating interactions of nanoparticles with biological systems (NanoINTER), and (iv) quantitative structure - activity relationships modelling (NanoQSAR). Developed methods will be tested and verified for their technical viability by the collaborating industry representative. By implementing the NanoPuzzles methods, extensive animal testing would be significantly reduced. Moreover, the project will deliver the basis for categorising nanoparticles based on potential exposure, phys-chem, structural and toxicological properties. To maximise its impact, the project is going to cooperate with ModNanoTox, NanoTransKinetics, NanoSafety Cluster and NanoMedicine ETP.'

Introduzione (Teaser)

Nanoparticles (NPs) with dimensions on the scale of nanometres have improved products and services in numerous fields. However, their small size, high reactivity and tremendous diversity pose challenges to ensuring environmental health and safety.

Descrizione progetto (Article)

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' (http://nanopuzzles.eu/ (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.