Computational Nanotoxicology : Challenges and Perspectives / edited by Agnieszka Gajewicz, Tomasz Puzyn.

1. Modeling of Nanomaterials for Safety Assessment: From Regulatory Requirements to Supporting Scientific Theories Lara Lamon et al. 2. Current Developments and Recommendations in Computational Nanotoxicology in View of Regulatory Application Andrea-Nicole Richarz et al. 3. Physicochemical Properties of Nanomaterials from in silico simulations: An Introduction to Density Functional Theory and Beyond Laura Escorihuela et al. 4. Bionano Interactions: A Key to a Mechanistic Understanding of Nanoparticle Toxicity David Power et al. 5. From Modeling Nanoparticle-Membrane Interactions toward Nanotoxicology Karandeep Singh et al. 6. Descriptors in Nano-QSAR/Nano-QSPR Modeling Ewelina Wyrzykowska et al. 7. Nano-QSAR for Environmental Hazard Assessment: Turning Challenges into Opportunities Willie Peijnenburg, Guangchao Chen and Martina Vijver 8. Read-Across to Fill Toxicological Data Gaps: Good Practice to Ensure Success with Nanoparticles Mark T.D. Cronin et al. 9. Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future Supratik Kar, Shinjita Ghosh, and Jerzy Leszczynski 10. On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models Supratik Kar, Kunal Roy and Jerzy Leszczynski 11. Green Toxicology Meets Nanotoxicology: The Process of Sustainable Nanomaterial Development and Use Alexandra Maertens and Thomas Hartung 12. Issues for and Examples of Computational Design of "Safe-by-Design" Nanomaterials David A Winkler

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure-activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics).

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