The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) 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 ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (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). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies recent trends in the validation of computational methods, and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges in the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling for nanotoxicology.

chapter Chapter 1|97 pages

Modeling of Nanomaterials for Safety Assessment: From Regulatory Requirements to Supporting Scientific Theories

ByLara Lamon, David Asturiol, Karin Aschberger, Jos Bessems, Kirsten Gerloff, Andrea-Nicole Richarz, Andrew Worth

chapter Chapter 2|57 pages

Current Developments and Recommendations in Computational Nanotoxicology in View of Regulatory Applications

ByAndrea-Nicole Richarz, Lara Lamon, David Asturiol, Andrew P. Worth

chapter Chapter 3|31 pages

Physicochemical Properties of Nanomaterials from in silico Simulations: An Introduction to Density Functional Theory and Beyond

ByLaura Escorihuela, Alberto Fernández, Robert Rallo, Benjamí Martorell

chapter Chapter 4|27 pages

Bionano Interactions: A Key to Mechanistic Understanding of Nanoparticle Toxicity

ByDavid Power, Stefano Poggio, Hender Lopez, Vladimir Lobaskin

chapter Chapter 5|27 pages

From Modeling Nanoparticle–Membrane Interactions toward Nanotoxicology

ByKarandeep Singh, Qingfen Yu, Sabyasachi Dasgupta, Gerhard Gompper, Thorsten Auth

chapter Chapter 6|58 pages

Descriptors in Nano-QSAR/QSPR Modeling

ByEwelina Wyrzykowska, Karolina Jagiello, Bakhtiyor Rasulev, Tomasz Puzyn

chapter Chapter 7|77 pages

Nano-QSAR for Environmental Hazard Assessment: Turning Challenges into Opportunities

ByWillie Peijnenburg, Guangchao Chen, Vijver Martina

chapter Chapter 8|20 pages

Read-Across to Fill Toxicological Data Gaps: Good Practice to Ensure Success with Nanoparticles

ByMark T.D. Cronin, Steven J. Enoch, Judith C. Madden, Andrea-Nicole Richarz

chapter Chapter 9|35 pages

Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future

BySupratik Kar, Shinjita Ghosh, Jerzy Leszczynski

chapter Chapter 10|57 pages

On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models

BySupratik Kar, Kunal Roy, Jerzy Leszczynski

chapter Chapter 11|12 pages

Green Toxicology Meets Nanotoxicology: The Process of Sustainable Nanomaterial Development and Use

ByAlexandra Maertens, Thomas Hartung