Nanomatevials. Towards Efficient Designing ofsafe. Innovative Merge of Computational Approaches. and Experimental Techniques.

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1 Towards Efficient Designing ofsafe Nanomatevials Innovative Merge of Computational Approaches and Experimental Techniques Edited by Tomasz Puzyn Laboratory of Environmental Chemometries, Faculty of Chemistry, University of Gdansk, POLAND Jerzy Leszczynski Interdisciplinary Nanotoxicity Center, Jackson State University, Jackson, USA Mississippi, org

2 Contents Chapter 1 Graphene: Properties, Biomedical Applications and Toxicity 1 T. C. Dinadayakme, D. Leszczynska and J. Leszczynski 1.1 Introduction Structure and Properties of Graphene Biomedical Applications of Graphene Toxicity of Graphene-based Nanomaterials Conclusions 23 Acknowledgements 23 References 23 Chapter 2 In Vitro Toxicity Assessment of Metallic Nanomaterials 27 L. K. Braydich-Stolle, N. M. Schaeuhlin and S. M. Hassain 2.1 Introduction Silver Nanomaterials Gold Nanomaterials Titanium Dioxide Nanomaterials Manganese Nanomaterials Copper Nanomaterials Iron Oxide Nanomaterials Aluminium Nanomaterials Biocompatibility of Nanomaterials Conclusions 37 References 37 RSC Nanoscience & Nanotechnology No. 25 Towards Efficient Designing of Safe Nanomaterials: Innovative Merge of Computational Approaches and Experimental Techniques Edited by Tomasz Puzyn and Jerzy Leszczynski (' The Royal Society of Chemistry 2012 Published by the Royal Society of Chemistry, IX

3 X Chapter 3 In Vivo Testing 5. Hirano Contents of Nanomaterials Administration Methods Via Airways Dermal Exposure Oral and Intravenous Routes Other Routes Kinetics, Dynamics and Translocation of Nanoparticles Toxicity Outcome of Nanomaterials Carbons Metals and Metal Oxides Ceramics and Other Materials Nanofibers Summary and Implications 50 References 51 Chapter 4 - Nanotoxicity: Are We Confident for Modeling? An Experimentalist's Point of View 54 D. Berhami and E. Valsami-Jones 4.1 Introduction The Complexity of Nano Compared to Bulk From One Material to Hundreds of Different Nanoparticles From Hundreds of Sample-specific Datasets to Physico-chemical Properties-based Toxicity Poorly Produced Nanoparticles vs. Well-defined Samples How to Design a Toxicity Experiment Comparative Nanotoxicity Studies Property-based Nanotoxicity Studies Remaining Challenges of Nanoparticles' Characterisation Can a Minimum Set of Suitable Techniques be Established? The Intermediate State: Nanoparticles in Media Integration of Datasets in Models: How Can We Contribute? Data Assessment for Literature Data Modelling Bridging the Gaps with the Knowledge Acquired in Other Fields Conclusions 67 Acknowledgements 67 References 67

4 Contents Chapter 5 Experimental Approach to the Structure and Properties of Nanoparticles 69 K. J. Kurzydlowski, M. Lewandowska and M. J. Wozniak xi 5.1 Introduction Imaging Nanoparticles Electron Microscopy Scanning Probe Microscopy Measuring the Size, Size Distribution and Shape of Nanoparticles X-ray Diffraction Laser Diffraction Image Analysis Parameters Describing the Size, Size Distribution and Shape of Nanoparticles Summary 87 Further Reading 88 Chapter 6 Nanoinformatics for Safe-by-Design Engineered Nanomaterials 89 C. P. Roca, R. Rallo, A. Fernandez and F. Giralt 6.1 Introduction Nanoinformatics for ENM Data Management Discovery of Nano-Bio Interaction Mechanisms for Safe-by-Design Strategies Case Study 1: Self-organizing Maps (SOM) Analysis of ENM Data Sets Case Study 2: System Biology Approach for the Analysis of Nano-Bio Interactions Conclusions 104 Acknowledgements 104 References 105 Chapter 7 Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic Acid Bases and Watson-Crick Base Pairs = and Nanocontacts Involving M -C60-M (M Au, Ag, and Pd; n = 2-8) System: Computational Elucidation of Structures and Characteristics 108 M. K. Shukla, F. Hill and J. Leszczynski 7.1 Introduction 7.2 Interaction of C60 with Nucleic Acid Bases and Watson-Crick Base Pairs

5 Xll Contents 7.3 Interaction of CNTs with Nucleic Acid Bases and Watson-Crick Base Pairs Interaction of Small Gold Clusters with the Nucleic Acid Base Guanine and the Watson-Crick Guanine- Cytosine Base Pair Nanocontacts Involving C6o and Small Au, Ag and Pd Atomic Clusters Au -C60-Au System Ag -C60-Ag System Pd -C60-Pd System Conclusions 140 Acknowledgements 141 References 141 Chapter 8 Theoretical Studies of Interaction in Nanomaterials and Biological Systems 148 H. Tzoupis, A. Avramopoulos, H. Reis, G. Leonis, S. Durdagi, T. Mavromoustakos, G. Megariotis and M. G. Papadopoulos 8.1 Introduction Li@C Sc2@C Ti@C Analysis of the Binding Energy in Biological Systems Amino Acid Fullerene Derivatives Bound to HIV-1 PR MMK16 into COX-2/LOX-5 Enzymes Aliskiren in Solution and Bound to Renin Drug-Biosurface Interactions 174 Acknowledgements 178 References 178 Chapter 9 Thermodynamic Cartography and Structure-Property Mapping of Potential Nanohazards 186 A. S. Barnard 9.1 Introduction Strategic Approaches to Predicting Nanohazards Combining Theory, Simulation and Experiment Thermodynamic Cartography of Nanoscale Titania Comparison with Experiment Structure-Property Mapping of Photocatalysis Comparison with Experiment 207

6 Contents xiii 9.4 Case Study: Sunscreen Potential Toxicity from ROS Efficacy Aesthetics Cross-comparison and Relationship to Regulations Conclusions 215 References 215 Chapter 10 Nano-QSAR: Advances and Challenges 220 B. Rasulev, A. Gajewicz, T. Puzyn, D. Leszczynska and J. Leszczynski 10.1 Introduction What Makes a Nanoparticle Unique? Modeling Nanoparticle Properties QSAR Methodology and Basic Principles Extending the QSAR Paradigm to Nanoparticles Nano-QSAR Modeling of Physico-chemical Properties Solubility Elasticity (Young's Modulus) Nanoparticle Toxicity: Concerns and Challenges Nano-QSAR and Prediction of Toxicity Applications of Nano-QSAR for Biological Activities Conclusions 249 Acknowledgements 250 References 250 Chapter 11 Development and Evaluation of Structure-Reactivity Models for Predicting the In Vitro Oxidative Stress of Metal Oxide Nanoparticles 257 E. Burello and A. Worth 11.1 Introduction Mechanism of Electron Transfer Energy Band Structure Calculation of Metal Oxides Comparison of Model Predictions with Literature Data Titania (Rutile and Anatase) Magnetite and Maghemite Zinc Oxide Ceria Copper Oxide (CuO) 277

7 xiv Contents Nickel Oxide (NiO) Silica Alumina Conclusions 279 Acknowledgements 280 References 280 Chapter 12 Modeling the Environmental Release and Exposure of Engineered Nanomaterials 284 F. Gottschalk and B. Nowack 12.1 Introduction Environmental Release and Exposure in REACH Environmental Release and Exposure Assessment for ENMs Early Qualitative Release/Exposure Analysis Predictive Quantitative Modeling 294 Efforts Analytical and Experimental 12.4 Adequacy of the REACH Release Parameters for ENMs Outlook for Future Modeling and Experimental Work 306 Acknowledgement 307 References 307 Chapter 13 Comprehensive Environmental Assessment of Nanotechnologies: a Case Study Using Self-decontaminating Surface Materials 314 J. A. Steevens, A. Bednar, M. Chappell, K. Donohue, M. Ginsberg, K. Guy, D. Johnson, A. Kennedy, R. Moser, M. Page, A. Poda and C. Weiss Jr Introduction Life-cycle Approach for Assessing the Risk of Nanotechnologies A Case Study for Comprehensive Environmental Assessment Comprehensive Environmental Assessment Framework Evaluation of Nanotechnologies Development and Production Self-decontaminating Surface Use Heating, Ventilation, and Air Conditioning (HVAC) Systems Coatings and Paints 319

8 Contents xv Disposal and Recycling Data Gaps and Uncertainty CEA Conceptual Model to Identify Data Needs Exposure Scenario Characterization and Analysis Surface Analysis of Intact SDS Analysis of Particles Released During Laminar Flow Analysis of Particles Expected During 324 Abrasion or Sanding of the Selfdecontaminating Surface Toxicity of Milled Surface Materials Background Information Supporting Toxicity Data Gaps in Conceptual Model Nanocomposite Particulate Size and Dispersion in Alveolar Fluid Nanoparticle Settling in Alveolar Fluid SDS Dissolution in Alveolar Fluid Toxicity of SDS Particles Conclusions General Conclusions SDS Airborne Exposure: a Conservative Worst-case Scenario Summary of Findings Conclusions on the Use of CEA 344 Acknowledgements 344 References 344 Subject Index 347

Towards Efficient Designing of Safe Nanomaterials

RSC Nanoscience & Nanotechnology Edited by Tomasz Puzyn and Jerzy Leszczynski Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques