Molecular and Informatics Approaches for Nanoscale and Advanced Materials

Dear Colleagues,

This Special Issue, associated with the Nanoweek 2022 and NanoCommons Final Conference (20–24 June 2022), brings together the state of science in terms of the design and assessment of safe and sustainable nanoscale and advanced materials. The dual focus on safety and sustainability reflects the transition in EU industrial policy to embed sustainability and circular economy into the design and production of advanced materials. Papers should include mechanistic insights into nanoscale and advanced materials interactions with living systems, use of new approach methodologies, new approaches to organisation and curation of nanosafety and sustainability datasets, or application of informatics approaches including decision tools, integrated approaches to assessment and testing, grouping and read across, life cycle assessment, and more. We are particularly interested in manuscripts that combine experimental and cheminformatics/nanoinformatics approaches towards computational toxicology, nanosafety, and life cycle assessment issues, and examples of re-use of existing datasets in new ways to address new research questions. Papers dealing with the development, benchmarking ,and validation of computational methodologies, concepts, and platforms are of great interest.

Potential topics include but are not limited to the following:

(Nano-enabled) products & processes that are safe and sustainable by design

• Tools and approaches for the safe and sustainable design of nano-enabled materials, products, and processes;
• Exposure assessment of anthropogenic nano-objects (e.g., emissions from 3D printing, brake pads and tyre wear, synthetic textiles, as well as emissions along nano-enabled product life cycles);
• Hazard assessment along the life cycle of nanomaterials and nano-enabled products;
• Integrated approaches to testing and assessment—streamlining hazard information gathering;
• Risk assessment and risk management solutions;
• Life cycle assessment of nanomaterials and their production and products;
• Implementing circularity in processes of nano-enabled production;
• Governance;

New modelling methodologies and nanoinformatics approaches

• Biokinetics, systems biology, and mechanistic insights for nanosafety (including single cell omics);
• Nanoinformatics and predictive modelling (both physics-based and data-driven models);
• High-throughput imaging, label-free methods, etc.;
• Knowledge graphs, adverse outcome pathways, integrated approaches to assessment and Testing;
• Emerging digital platforms for data and modelling;

Nanosafety data management—databases—FAIR data

• Metadata approaches, including CHADA, and MODA and QMRF for models;
• Nanosafety data management processes and tools across the data life cycle: from experiment to knowledge;
• Database integration, sustainability, interoperability, etc.;
• Identifiers (e.g., nano-extension to InChI, representation structures, etc.);
• Data quality assessment approaches;

Nanomaterials advances—emerging challenges and foresight

• Characterisation of materials and their transformations;
• Categorisation and grouping of nanomaterials, including similarity assessment;
• Emerging challenges for advanced materials;
• Process analytical technologies (PATs) and metrology;
• Recovery and recycling approaches for nanomaterials and their components;

Emerging “hot” topics in nanosafety

• Nanotechnology versus infectious diseases—the role of nanosafety (e.g., aerosol physics, nano-enabled detection);
• Agriculture and food production (e.g., mixtures, interactions with allergens);
• Aspects arising from polymer-based materials;
• Dual Use of nanoinformatics tools.

We look forward to receiving your papers.

Dr. Georgia Melagraki
Prof. Dr. Iseult Lynch
Dr. Antreas Afantitis
Guest Editors

Manuscript Submission Information

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