Physiologically-Based Pharmacokinetic (PBPK) Modeling and Simulations. Principles, Methods, and Applications in the Pharmaceutical Industry

A definitive, single source of information on PBPK modeling Physiologically-based pharmacokinetic (PBPK) modeling is becoming increasingly important in human health risk assessments and in supporting pharmacodynamic modeling for toxic responses. Organized by classes of compounds and modeling purposes so users can quickly access information, this is the first comprehensive reference of its kind. This book presents an overview of the underlying principles of PBPK model development. Then it provides a compendium of PBPK modeling information, including historical development, specific modeling challenges, and current practices for: * Halogenated Alkanes * Halogenated Alkenes * Alkene and Aromatic Compounds * Reactive Vapors in the Nasal Cavity * Alkanes, Oxyhydrocarbons, and Related Compounds * Pesticides and Persistent Organic Pollutants * Dioxin and Related Compounds * Metals and Inorganic Compounds * Drugs * Antineoplastic Agents * Perinatal Transfer * Mixtures * Dermal Exposure Models In addition to pinpointing specific information, readers can explore diverse modeling techniques and applications. An authoritative reference for toxicologists, ecotoxicologists, risk assessors, regulators, pharmacologists, pharmacists, and graduate students in pharmacokinetics and toxicology, Physiologically-Based Pharmacokinetic Modeling compiles information from leaders in the field and discusses future directions for PBPK modeling.

Explains how GIS enhances the development of chemical fate and transport models Over the past decade, researchers have discovered that geographic information systems (GIS) are not only excellent tools for managing and displaying maps, but also useful in the analysis of chemical fate and transport in the environment. Among its many benefits, GIS facilitates the identification of critical factors that drive chemical fate and transport. Moreover, GIS makes it easier to communicate and explain key model assumptions. Based on the author's firsthand experience in environmental assessment, GIS Based Chemical Fate Modeling explores both GIS and chemical fate and transport modeling fundamentals, creating an interface between the two domains. It then explains how GIS analytical functions enable scientists to develop simple, yet comprehensive spatially explicit chemical fate and transport models that support real-world applications. In addition, the book features: Practical examples of GIS based model calculations that serve as templates for the development of new applications Exercises enabling readers to create their own GIS based models Accompanying website featuring downloadable datasets used in the book's examples and exercises References to the literature, websites, data repositories, and online reports to facilitate further research Coverage of important topics such as spatial decision support systems and multi-criteria analysis as well as ecological and human health risk assessment in a spatial context GIS Based Chemical Fate Modeling makes a unique contribution to the environmental sciences by explaining how GIS analytical functions enhance the development and interpretation of chemical fate and transport models. Environmental scientists should turn to this book to gain a deeper understanding of the role of GIS in describing what happens to chemicals when they are released into the environment.

A comprehensive introduction to using modeling and simulation programs in drug discovery and development Biopharmaceutical modeling has become integral to the design and development of new drugs. Influencing key aspects of the development process, including drug substance design, formulation design, and toxicological exposure assessment, biopharmaceutical modeling is now seen as the linchpin to a drug's future success. And while there are a number of commercially available software programs for drug modeling, there has not been a single resource guiding pharmaceutical professionals to the actual tools and practices needed to design and test safe drugs. A guide to the basics of modeling and simulation programs, Biopharmaceutics Modeling and Simulations offers pharmaceutical scientists the keys to understanding how they work and are applied in creating drugs with desired medicinal properties. Beginning with a focus on the oral absorption of drugs, the book discusses: The central dogma of oral drug absorption (the interplay of dissolution, solubility, and permeability of a drug), which forms the basis of the biopharmaceutical classification system (BCS) The concept of drug concentration How to simulate key drug absorption processes The physiological and drug property data used for biopharmaceutical modeling Reliable practices for reporting results With over 200 figures and illustrations and a peerless examination of all the key aspects of drug research—including running and interpreting models, validation, and compound and formulation selection—this reference seamlessly brings together the proven practical approaches essential to developing the safe and effective medicines of tomorrow.

Explores wide-ranging applications of modeling and simulation techniques that allow readers to conduct research and ask «What if??» Principles of Modeling and Simulation: A Multidisciplinary Approach is the first book to provide an introduction to modeling and simulation techniques across diverse areas of study. Numerous researchers from the fields of social science, engineering, computer science, and business have collaborated on this work to explore the multifaceted uses of computational modeling while illustrating their applications in common spreadsheets. The book is organized into three succinct parts: Principles of Modeling and Simulation provides a brief history of modeling and simulation, outlines its many functions, and explores the advantages and disadvantages of using models in problem solving. Two major reasons to employ modeling and simulation are illustrated through the study of a specific problem in conjunction with the use of related applications, thus gaining insight into complex concepts. Theoretical Underpinnings examines various modeling techniques and introduces readers to two significant simulation concepts: discrete event simulation and simulation of continuous systems. This section details the two primary methods in which humans interface with simulations, and it also distinguishes the meaning, importance, and significance of verification and validation. Practical Domains delves into specific topics related to transportation, business, medicine, social science, and enterprise decision support. The challenges of modeling and simulation are discussed, along with advanced applied principles of modeling and simulation such as representation techniques, integration into the application infrastructure, and emerging technologies. With its accessible style and wealth of real-world examples, Principles of Modeling and Simulation: A Multidisciplinary Approach is a valuable book for modeling and simulation courses at the upper-undergraduate and graduate levels. It is also an indispensable reference for researchers and practitioners working in statistics, mathematics, engineering, computer science, economics, and the social sciences who would like to further develop their understanding and knowledge of the field.

A timely and topical survey of modern simulation tools and their applications in real-life drug discovery, allowing for better and quicker results in structure-based drug design. The first part of this practical guide for industry professionals describes common tools used in the biomolecular simulation of drugs and their targets. A critical analysis of the accuracy of the predictions, the integration of modeling with other experimental data combined with numerous case studies from different therapeutic fields enable users to quickly adopt these new methods for their current projects. The second part then shows how these tools can be applied to drug discovery and development projects. Modeling experts from the pharmaceutical industry and from leading academic institutions present real-life examples for important target classes such as GPCRs, kinases and amyloids as well as for common challenges in structure-based drug discovery. With its inclusion of novel methods and strategies for the modeling of drug-target interactions in the framework of real-life drug discovery and development, this application-oriented reference is tailor-made for medicinal chemists and those working in the pharmaceutical industry.

Explore the military and combat applications of modeling and simulation Engineering Principles of Combat Modeling and Distributed Simulation is the first book of its kind to address the three perspectives that simulation engineers must master for successful military and defense related modeling: the operational view (what needs to be modeled); the conceptual view (how to do combat modeling); and the technical view (how to conduct distributed simulation). Through methods from the fields of operations research, computer science, and engineering, readers are guided through the history, current training practices, and modern methodology related to combat modeling and distributed simulation systems. Comprised of contributions from leading international researchers and practitioners, this book provides a comprehensive overview of the engineering principles and state-of-the-art methods needed to address the many facets of combat modeling and distributed simulation and features the following four sections: Foundations introduces relevant topics and recommended practices, providing the needed basis for understanding the challenges associated with combat modeling and distributed simulation. Combat Modeling focuses on the challenges in human, social, cultural, and behavioral modeling such as the core processes of «move, shoot, look, and communicate» within a synthetic environment and also equips readers with the knowledge to fully understand the related concepts and limitations. Distributed Simulation introduces the main challenges of advanced distributed simulation, outlines the basics of validation and verification, and exhibits how these systems can support the operational environment of the warfighter. Advanced Topics highlights new and developing special topic areas, including mathematical applications fo combat modeling; combat modeling with high-level architecture and base object models; and virtual and interactive digital worlds. Featuring practical examples and applications relevant to industrial and government audiences, Engineering Principles of Combat Modeling and Distributed Simulation is an excellent resource for researchers and practitioners in the fields of operations research, military modeling, simulation, and computer science. Extensively classroom tested, the book is also ideal for courses on modeling and simulation; systems engineering; and combat modeling at the graduate level.

The expert, all-inclusive guide on LNG risk based safety Liquefied Natural Gas (LNG) is the condensed form of natural gas achieved by cryogenic chilling. This process reduces gas to a liquid 600 times smaller in volume than it is in its original state, making it suitable for economical global transportation. LNG has been traded internationally and used with a good safety record since the 1960s. However, with some accidents occurring with the storage and liquefaction of LNG, a good understanding of its mechanisms, and its potential ramifications to facilities and to the nearby public, is becoming critically important. With an unbiased eye, this book leans on the expertise of its authors and LNG professionals worldwide to examine these serious safety issues, while addressing many false assumptions surrounding this volatile energy source. LNG Risk Based Safety: Summarizes the findings of the Governmental Accountability Office's (GAO) survey of nineteen LNG experts from across North America and Europe Reviews the history of LNG technology developments Systematically reviews the various consequences from LNG releases— discharge, evaporation, dispersion, fire, and other impacts, and identifies best current approaches to model possible consequence zones Includes discussion of case studies and LNG-related accidents over the past fifty years Covering every aspect of this controversial topic, LNG Risk Based Safety informs the reader with firm conclusions based on highly credible investigation, and offers practical recommendations that researchers and developers can apply to reduce hazards and extend LNG technology.

Teaches the fundamentals of mass transport with a unique approach emphasizing engineering principles in a biomedical environment Includes a basic review of physiology, chemical thermodynamics, chemical kinetics, mass transport, fluid mechanics and relevant mathematical methods Teaches engineering principles and mathematical modelling useful in the broad range of problems that students will encounter in their academic programs as well as later on in their careers Illustrates principles with examples taken from physiology and medicine or with design problems involving biomedical devices Stresses the simplification of problem formulations based on key geometric and functional features that permit practical analyses of biomedical applications Offers a web site of homework problems associated with each chapter and solutions available to instructors Homework problems related to each chapter are available from a supplementary website (

The only single-source guide to understanding, using, adapting, and designing state-of-the-art agent-based modelling of tax evasion A computational method for simulating the behavior of individuals or groups and their effects on an entire system, agent-based modeling has proven itself to be a powerful new tool for detecting tax fraud. While interdisciplinary groups and individuals working in the tax domain have published numerous articles in diverse peer-reviewed journals and have presented their findings at international conferences, until Agent-based Modelling of Tax Evasion there was no authoritative, single-source guide to state-of-the-art agent-based tax evasion modeling techniques and technologies. Featuring contributions from distinguished experts in the field from around the globe, Agent-Based Modelling of Tax Evasion provides in-depth coverage of an array of field tested agent-based tax evasion models. Models are presented in a unified format so as to enable readers to systematically work their way through the various modeling alternatives available to them. Three main components of each agent-based model are explored in accordance with the Overview, Design Concepts, and Details (ODD) protocol, each section of which contains several sub elements that help to illustrate the model clearly and that assist readers in replicating the modeling results described. Presents models in a unified and structured manner to provide a point of reference for readers interested in agent-based modelling of tax evasion Explores the theoretical aspects and diversity of agent-based modeling through the example of tax evasion Provides an overview of the characteristics of more than thirty agent-based tax evasion frameworks Functions as a solid foundation for lectures and seminars on agent-based modelling of tax evasion The only comprehensive treatment of agent-based tax evasion models and their applications, this book is an indispensable working resource for practitioners and tax evasion modelers both in the agent-based computational domain and using other methodologies. It is also an excellent pedagogical resource for teaching tax evasion modeling and/or agent-based modeling generally.

Provides an introduction to modern object-oriented design principles and applications for the fast-growing area of modeling and simulation Covers the topic of multi-domain system modeling and design with applications that have components from several areas Serves as a reference for the Modelica language as well as a comprehensive overview of application model libraries for a number of application domains