ADVANCEMENT OF THE PRACTICE
Open Access
DIRECT FROM ATSDR
Computational Modeling Approaches Applied to Public and Environmental Health
Patricia Ruiz, PhD
Gregory Zarus, MS
Siddhi Desai
risk assessment at ATSDR (Figure 1). These approaches include the following: • Physiologically-Based Pharmacokinetic (PBPK) Modeling: PBPK models are mathe- matical descriptions of how a chemical enters the body (e.g., breathing, drinking, eating), gets into the blood, and moves to body tis- sues as well as how the body alters (i.e., metabolizes) and eliminates the chemical. • Quantitative Structure-Activity Relation- ships (QSAR) Modeling: Structure-activ- ity relationship (SAR) and QSAR models are mathematical models that can be used to predict the physicochemical, biologi- cal, and environmental fate properties of chemicals from the knowledge of their chemical structure. • Computational Systems Biology Modeling: Computational systems biology investigates how the genome responds to environmental chemicals. It helps us understand the under- lying toxicity mechanism and explains the relationships between environmental or chemical stress and human disease. • Benchmark Dose (BMD) Modeling: BMD modeling fits a mathematical model to dose-response data to derive the point of departure for health guidance value (HGV) calculations. BMD modeling uses all avail- able data from an experiment and incorpo- rates experimental uncertainty. • Fate and Transport Modeling: Fate and transport modeling describes the behavior of chemicals following their release into the environment. These factors include the physical, chemical, and biological pro- cesses that influence the distribution of chemicals in various media (e.g., air, water, soil) and the extent of migration within and between media.
Editor’s Note: As part of our continued effort to highlight innovative approaches to improve the health and environment of communities, the Journal is pleased to publish regular columns from the Agency for Toxic Substances and Disease Registry (ATSDR) at the Centers for Disease Control and Prevention (CDC). ATSDR serves the public by using the best science, taking responsive public health actions, and providing trusted health information to prevent harmful exposures and diseases related to toxic substances. The purpose of this column is to inform readers of ATSDR’s activities and initiatives to better understand the relationship between exposure to hazardous substances in the environment, its impact on human health, and how to protect public health. The findings and conclusions in this column are those of the author(s) and do not necessarily represent the official position of CDC, ATSDR, or the National Center for Environmental Health. The use of product names does not constitute an endorsement of any product. All three authors work within the Office of Innovation and Analytics at ATSDR. Dr. Patricia Ruiz is the chief of the Simulation Science Section, Siddhi Desai is an Oak Ridge Institute for Science and Education (ORISE) fellow, and Dr. Gregory Zarus is the director of the office.
I ntroduction Toxicity assessments provide the neces- sary data to evaluate the human health impact of exposure to environmental pollut- ants. The Agency for Toxic Substances and Disease Registry (ATSDR) is mandated to assess and address the potential health risks of toxic substances—and often toxicological data are lacking. Animal models are costly, time-consuming, and frequently unable to identify toxic effects in people. By applying modern computational models, tools, and data analysis techniques, ATSDR can pre- dict the toxicity of chemicals in animals and
humans, identify potential hazards, and pri- oritize risk assessment efforts. The Simulation Science Section within ATSDR plays a crucial role in collecting, ana- lyzing, and interpreting data on exposure to hazardous substances. This section provides analytical and modeling expertise and devel- ops new analytical tools for use in public health activities (Agency for Toxic Substances and Disease Registry, 2023), enabling the agency and its partners to make actionable decisions about exposure to hazardous substances. Computational modeling approaches have been used in various aspects of human health
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Volume 87 • Number 4
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