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Contents
About the Editors XIII
List of Contributors XV
Preface XIX
1 Application of Life Cycle Assessment to Green Chemistry Objectives 1
Thomas E. Swarr, Daniele Cespi, James Fava, and Philip Nuss
1.1 Introduction 1
1.2 Substitution of Safer Chemicals 4
1.2.1 Missing Inventory Data and Characterization Factors 4
1.2.2 Linking LCA and Chemical Risk 5
1.3 Design Material and Energy-Efficient Processes 7
1.3.1 Introduction 7
1.3.2 System Boundaries and Design Guidance 8
1.3.3 Impact Categories and Green Metrics 10
1.3.4 Policy Implications 12
1.4 Promote Renewable Materials and Energy 13
1.4.1 Introduction 13
1.4.1.1 Glycerol Case Study 13
1.4.2 Biochemicals Production 16
1.4.2.1 Life Cycle Stages of Biochemical Production 16
1.4.2.2 Environmental Implications of Biomass Production 16
1.4.2.3 Carbon Accounting and Land Use Change 18
1.4.2.4 Global Availability of Arable Land 20
1.5 Conclusion and Recommendations 20
References 21
2 Shortcut Models Based on Molecular Structure for Life Cycle Impact Assessment: The Case of the FineChem Tool and Beyond 29
Stavros Papadokonstantakis, Pantelis Baxevanidis, Effie Marcoulaki, Sara Badr, and Antonis Kokossis
2.1 Introduction 29
2.2 Concept and Development of the FineChem Tool 31
2.3 Illustrative Applications of the FineChem Tool 35
2.3.1 LCA Aspects of Solvent Selection for Postcombustion CO2 Capture (PCC) 35
2.3.2 Bio-Based Production of Platform Chemicals 36
2.4 Toward A New Group Contribution-Based Version of the FineChem Tool 37
2.4.1 Introduction to GC models 37
2.4.2 Development of GC-Based LCA Models 38
2.4.3 Screening for Substances with Desirable Properties 40
2.4.4 Illustrative Example of Screening Molecules 44
2.5 Conclusions and Outlook 46
References 46
3 Models to Estimate Fate, Exposure, and Effects of Chemicals 49
Rosalie Van Zelm, Rik Oldenkamp, Mark A.J. Huijbregts, and A. Jan Hendriks
3.1 Introduction 49
3.2 Fate 50
3.3 Ecological Exposure 52
3.4 Ecosystem Effects 54
3.4.1 Intraspecies Variability in Populations 54
3.4.2 Interspecies Variability in Assemblages 55
3.5 Human Exposure and Effect 55
3.6 Environmental Impact Evaluation 58
3.6.1 Life Cycle Assessment 58
3.6.2 Risk Assessment 61
3.7 Recent Developments 62
3.7.1 New Chemicals 62
3.7.2 Nontoxic Stressors 63
3.7.3 Uncertainty and Variability 64
References 65
4 Collaborative Approaches to Advance Chemical Safety 71
Philip Judson
4.1 Introduction 71
4.2 Incentives for Collaboration and Constraints 72
4.3 Options for Sharing 74
4.3.1 Sharing Research 74
4.3.2 Sharing Knowledge 75
4.3.3 Sharing Data 76
4.3.4 Sharing Software Development 77
4.4 The Implementation of Collaborative Organizations 78
4.5 Collaborative Projects 81
4.5.1 British Industrial Biological Research Association (BIBRA) 81
4.5.2 The Chemical Bioactivity Information Centre (CBIC) 84
4.5.3 The Distributed Structure-Searchable Toxicity Database Network – DSSTox 84
4.5.4 ICH 85
4.5.5 Innovative Medicines Initiative (IMI) 85
4.5.5.1 CHEM21 86
4.5.5.2 Electronic Health Record for Clinical Research (EHR4CR) 87
4.5.5.3 eTOX 87
4.5.5.4 GETREAL 87
4.5.5.5 iPiE 88
4.5.5.6 MARCAR 88
4.5.5.7 MIP-DILI 88
4.5.6 International Life Sciences Institute (ILSI) and ILSI Health and Environmental Sciences Institute (HESI) 89
4.5.7 Lhasa Limited 90
4.5.8 OECD (Q)SAR Toolbox 91
4.5.9 OpenTox 92
4.5.10 PhUSE 93
4.5.11 The Pistoia Alliance 93
4.5.12 REACH Substance Information Exchange Forums (SIEF) 93
4.5.13 SEURAT-1 (Safety Evaluation Ultimately Replacing Animal Testing) 94
4.5.13.1 COSMOS 94
4.5.13.2 DETECTIVE 94
4.5.13.3 HeMiBio 95
4.5.13.4 NOTOX 95
4.5.13.5 SCR&Tox 95
4.5.13.6 ToxBank 95
4.5.14 ToxML 95
4.5.15 The Traditional Chinese Medicine Database 96
4.5.16 United Nations – the European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR) and the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) 96
4.5.17 US Government–Industry Collaborations 97
4.5.18 VEGA 98
4.5.19 Yale University Open Data Access (YODA) 98
4.6 Conclusions 99
References 99
5 Introduction to Green Analytical Chemistry 103
Marek Tobiszewski
5.1 Introduction 103
5.1.1 Defining Green Analytical Chemistry 103
5.1.2 Dualistic Role of Analytical Chemistry in Relation to Green Chemistry 105
5.1.3 Brief History of Green Analytical Chemistry 105
5.2 Greener Analytical Separations 107
5.2.1 Green Gas Chromatography 107
5.2.2 Greener Liquid Chromatography 107
5.2.3 Supercritical Fluid Chromatography 108
5.3 Green Sample Preparation Techniques and Direct Techniques 108
5.3.1 Direct Analytical Methods 108
5.3.2 Microextraction Sample Preparation Techniques 109
5.3.2.1 Solid-Phase Microextraction 110
5.3.2.2 Liquid-Phase Microextraction 110
5.3.2.3 Dispersive Liquid–Liquid Microextraction 111
5.3.3 Stir Bar Sorptive Extraction 112
5.3.4 Supercritical Fluid Analytical Extraction 112
5.3.5 Microwave- and Ultrasound-Assisted Extraction 112
5.3.6 Ionic Liquids in Extraction 113
5.4 Chemometrics for Signals Processing 114
5.5 Conclusions 114
References 115
6 Cosmo-RS-Assisted Solvent Screening for Green Extraction of Natural Products 117
Anne-Gaëlle Sicaire, Aurore Filly, Maryline Vian, Anne-Sylvie Fabiano-Tixier, and Farid Chemat
6.1 Introduction 117
6.2 Solvents for Green Extraction 119
6.2.1 Definition 119
6.2.2 Solute–Solvent Interaction 119
6.2.3 Substitution Concept 120
6.2.4 Panorama of Alternative Solvents for Extraction 121
6.2.4.1 Water: Solvent with Variable Polarity 121
6.2.4.2 Bio-Based Solvents 121
6.2.4.3 Solvent Obtained from Chemical Synthesis 123
6.2.4.4 Vegetable Oils 123
6.2.4.5 Eutectic Solvents 123
6.2.4.6 Supercritical CO2 124
6.3 Prediction of Solvent Extraction of Natural Product 124
6.3.1 COSMO-RS Approach 124
6.3.2 Applications of COSMO-RS-Assisted Substitution of Solvent 128
6.3.2.1 Example 1: COSMO-RS Assisted Selection of Solvent for Extraction of Seed Oils 129
6.3.2.2 Example 2: Cosmo-Rs-assisted Selection of Solvent for Extraction of Aromas 131
6.4 Conclusion 135
References 136
7 Supramolecular Catalysis as a Tool for Green Chemistry 139
Courtney J. Hastings
7.1 Introduction 139
7.2 Control of Selectivity through Supramolecular Interactions 140
7.2.1 Catalysis with Supramolecular Directing Groups 141
7.2.2 Scaffolding Ligands 145
7.2.3 Selectivity through Confinement and Binding Effects 146
7.3 Reactions in Water 150
7.3.1 Water-Soluble Nanoreactors 150
7.3.2 Dehydration Reactions 156
7.4 Catalyst/Reagent Protection 158
7.4.1 Catalyst Protection 159
7.4.2 Protection of Water-Sensitive Reagents 159
7.5 Tandem Reactions 160
7.5.1 Synthetic Tandem Reactions 161
7.5.2 Chemoenzymatic Tandem Reactions 162
7.6 Conclusion 164
References 164
8 A Tutorial of the Inverse Molecular Design Theory in Tight-Binding Frameworks and Its Applications 169
Dequan Xiao and Rui Hu
8.1 Introduction 169
8.2 Inverse Molecular Design Theory in Tight-Binding Frameworks 170
8.2.1 LCAP Principle in Density Functional Theory 171
8.2.2 LCAP Principle in Tight-Binding Frameworks 172
8.2.2.1 One-Orbital Tight-Binding Framework 172
8.2.2.2 Extended Hückel Tight-Binding Framework 173
8.2.3 Gradient for Optimization 175
8.3 How to Prepare a Molecular Framework for TB-LCAP Inverse Design? 175
8.4 How to Choose Optional Atom Types or Functional Groups? 177
8.5 Optimizing Molecular Properties Using the TB-LACP Methods 182
8.6 Conclusion 186
References 187
9 Green Chemistry Molecular Recognition Processes Applied to Metal Separations in Ore Beneficiation, Element Recycling, Metal Remediation, and Elemental Analysis 189
Reed M. Izatt, Steven R. Izatt, Neil E. Izatt, Ronald L. Bruening, and Krzysztof E. Krakowiak
9.1 Introduction 189
9.2 Molecular Recognition Technology as a Green Chemistry Process 190
9.3 Metal Separations Using Molecular Recognition Technology 194
9.3.1 Separation and Recovery of Individual Rare Earth Elements 194
9.3.2 Platinum Group Metals 196
9.3.2.1 General 196
9.3.2.2 Palladium Recovery from Native Ore 197
9.3.2.3 Rhodium Recovery from Spent Catalyst and Other Wastes 197
9.3.2.4 Platinum Recovery from Alloy Scrap 198
9.3.2.5 Ruthenium Recovery from Alloy Scrap 199
9.3.2.6 Iridium Separation from Rhodium and Base Metals 200
9.3.2.7 Purification of 103Palladium for Use in Brachytherapy 202
9.3.3 Gold Separation and Recovery from Process Streams 202
9.3.3.1 General 202
9.3.3.2 Gold Recovery from Plating Solutions 203
9.3.4 Nickel Separations and Recovery 204
9.3.4.1 Nickel Separations from Laterite Ores 204
9.3.4.2 Nickel, Aluminum, and Molybdenum Recovery from Acid Leachate of Spent Hydrodesulfurization Catalyst 205
9.3.4.3 Nickel Removal from Cadmium- and Zinc-Rich Sulfate Electrolyte 206
9.3.5 Cadmium Removal from a Cobalt Electrolyte Solution Containing a Complex Matrix 207
9.3.6 Bismuth and Antimony Removal from Copper Electrolyte in Production of High-Purity Copper 208
9.3.7 Cobalt Recovery from Zinc Streams using Iron(III) as a Pseudo-Catalyst 209
9.3.8 Molybdenum and Rhenium Separations 210
9.3.9 Indium Recovery from Etching Wastes 211
9.3.10 Separation of Indium and Germanium from Zinc Electrolyte Solutions 212
9.3.10.1 Indium Separation and Recovery 212
9.3.10.2 Germanium Separation and Recovery 213
9.3.11 Mercury Recovery from Sulfuric Acid Streams 213
9.3.12 Metal Recovery from Acid Mine Drainage Streams, Industrial Waste Streams, Mine Leach Streams, and Fly Ash 214
9.3.12.1 Metal Remediation from Berkeley Pit Acid Mine Drainage Site 214
9.3.12.2 Removal, Separation, and Recovery of Heavy Metals from Industrial Waste Streams using MRT 216
9.3.12.3 Uranium Separation and Recovery from Mine Leach Streams 217
9.3.12.4 Lead Separation from Fly Ash Generated by Ash Melting 218
9.3.13 Lithium Separation and Recovery from Brine and End-of-Life Rechargeable Batteries 219
9.3.14 Radionuclide Remediation 220
9.3.14.1 General 220
9.3.14.2 Cesium Separation and Recovery from Savannah River Nuclear Wastes 220
9.3.14.3 Cesium and Technetium Separation and Recovery from Nuclear Wastes at Hanford, Washington 221
9.3.14.4 Cesium Separation and Recovery from Fly Ash 222
9.3.14.5 Separation and Recovery of Radioactive Cesium and Strontium from Fukishima, Dai’ichi, Japan Harbor 225
9.4 Analytical Applications of Molecular Recognition Technology 227
9.4.1 General 227
9.4.2 Radionuclides 229
9.4.2.1 Strontium Separation and Analysis using EmporeTM Strontium Rad Disks 229
9.4.2.2 Radium Separation and Analysis Using EmporeTM Radium Rad Disks 229
9.4.2.3 Other Radionuclide and Mixed Waste Separations 230
9.4.3 Precious Metals 230
9.4.4 Toxic Metals 231
9.4.4.1 Arsenic Separation and Analysis 231
9.4.4.2 Lead Separation and Analysis 231
9.4.4.3 Mercury Separation and Analysis 231
9.4.5 Rare Earth Metal Separation and Analysis from Rainfall 232
9.4.6 Multimetal Separations and Recovery 233
9.5 Conclusion 233
References 234
10 Shaping the Future of Additive Manufacturing: Twelve Themes from Bio-Inspired Design and Green Chemistry 241
Thomas A. McKeag
10.1 Introduction 241
10.1.1 Disruptive Revolution of Additive Manufacturing 241
10.1.1.1 Basic Types 241
10.1.1.2 Historical Trend of the Industry 243
10.1.1.3 Impacts and Implications 245
10.1.2 Bio-inspired Design 249
10.1.2.1 Definition 249
10.1.2.2 Applications/State of the Industry 249
10.1.3 Green Chemistry 250
10.1.3.1 Definition 250
10.1.3.2 Applications/State of the Industry 250
10.1.4 Where These Three Realms Converge 250
10.1.5 Twelve Themes That Could Change the Way AM is Developed 251
10.1.5.1 Unity Within Diversity: Minimum Parts for Maximum Diversity 251
10.1.5.2 Systems Approach: Relationships Matter 252
10.1.5.3 The Optimal Activator: the Environment is the Catalyst 253
10.1.5.4 Taking Advantage of Gradients: Making Delta Do Work 254
10.1.5.5 Shape is Strength 254
10.1.5.6 Self Organization 255
10.1.5.7 Bottom-Up Construction 256
10.1.5.8 Hierarchy Across Linear Scales 256
10.1.5.9 Functionally Graded Material 257
10.1.5.10 Composite Construction 257
10.1.5.11 Controlled Sacrifice 258
10.1.5.12 Water is the Universal Medium 259
10.2 Conclusion 260
References 260
11 The IFF Green Chemistry Assessment Tool 263
Geatesh Tampy
11.1 Introduction 263
11.2 Sustainability: An IFF Commitment 264
11.3 The IFF Green Chemistry Assessment Tool: Requirements 265
11.4 The 12 Principles of Green Chemistry 266
11.5 The IFF Green Chemistry Assessment Tool: Scoring and Analysis 267
11.6 Illustrative Example: Veridian 268
11.6.1 Veridian: Description of the Technology 269
11.6.2 Step 1: Development of a Practical Continuous Flow Technology for Grignard Addition 270
11.6.2.1 Original Process 270
11.6.2.2 Assessment 270
11.6.2.3 Improved Process 270
11.6.3 Step 2: Development of Air Oxidation Technology for Conversion of Alcohol to Ketone 274
11.7 Summary 275
References 276
Index 277
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