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Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials

Final Report Summary - NANOBRIDGES (Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials)

The „NanoBRIDGES - Building bridges between specialists in computational and empirical risk assessment of engineered nanomaterials” (acronym: NanoBRIDGES) project was aimed at creating a worldwide network of research partnerships, including various types of research organizations from EU and third countries, with different profiles (computational and empirical risk assessors). The scientific goal of the project was to develop novel, scientifically justified and technically viable methods for modelling human health and environmental effects of engineered nanoparticles using computational approaches assisted by the available experimental data that can be simply applied by the industry to design safe and environmentally friendly nanomaterials.

The mobility plan, supported by the electronic communication tools allowed to create a platform for gaining, practicing as well as sharing knowledge and overcoming the fragmentation of scientific efforts in this novel and high priority research field. Three built metaphoric bridges, linking various aspects of NPs risk assessment (computational-computational, computational-empirical and empirical-empirical), enabled the exchange of a large number of researchers among the groups involved in the project. These exchanges resulted in acceleration of research project, collaboration, development of algorithms, databases, computational tools, and models. Thus, the NanoBRIDGES project has fully achieved all its objectives and technical goals.

The following scientific project achievements can be highlighted:

• Definition and application of quality assessment criteria to determine the robustness and applicability of toxicity and physico-chemical data for NPs, with particular regard to recommendations for data sets suitable for in silico analysis (QSAR/grouping/read-across-based) was developed.
• Universal protocols of obtaining high-quality data for computational modelling of NPs have been proposed based on defined expectations and needs of theoretical chemists to the quality of experimental data useful for in silico modelling purposes,.
• A series of descriptors:
(i) derived from quantum-mechanical calculations;
(ii) derived from computational processing of microscopic (SEM/TEM/AFM) images of the particles and
(iii) based on the SMILES notations were computed. Moreover the efficiency and adequacy of various quantum-mechanical methods for descriptors calculations, for example, Hartree-Fock, Møller-Plesset Perturbation Theory, Density Functional Theory (with various functionals), semi-empirical were tested.
• Several software tools to facilitate grouping, read across and QSAR modeling have been developed.
• Algorithms of studying the interactions of NPs with various small proteins important for the human body and a DNA molecule were investigated.
• New classifications (grouping) schemes for nanoparticles, based on their structure, physico-chemical properties, and toxicity have been proposed,
• Basis for quantitative modelling the relationships between the structure and physico-chemical properties and toxicity of NPs as well as preliminary NanoQSAR models for the selected endpoints have been proposed.

The outputs of the NanoBRIDGES project - algorithms, reports, databases, software tools, publications, articles and conference presentations - have a significant impact on various groups in society, including scientists, administration, industry and citizens.

The project directly influences the scientific community by providing new models and methods for testing of the safety of nanomaterials. It does also affect the authorities by providing knowledge-driven recommendations. Also, on-line materials will increase end-users and consumers’ knowledge and awareness.