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).
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