ATSDR’s Simulation Science: Computational modeling to support public health

The Agency for Toxic Substances and Disease Registry's Simulation Science section uses computational modeling to support a variety of public health research projects and initiatives, focused on protecting the health of people and communities. Computational modeling is a process that uses computers to simulate and study complex systems using math, physics, and computer science. ATSDR has used innovative techniques and computational modeling to solve real-life public health challenges for more than 30 years. Today, ATSDR's Simulation Science section collaborates with public health professionals, health assessors at CDC and state health departments, emergency response teams, and academic researchers at colleges and universities. How does simulation science support public health research projects? With computational modeling, researchers can use several data streams and apply mathematical methods to figure out what might happen in other specific situations. ATSDR researchers can use modeling to estimate chemical levels in the body, understand how chemicals transport and change in the environment, link chemicals with potential human health effects, and provide missing data on potential harmful effects of chemicals. For example, imagine there has been a massive release of methylmercury into a river. What are the potential health risks to people who get drinking water from that river? ATSDR's Simulation Science section could collaborate with public health professionals and emergency response teams to answer this question. The Simulation Science section could model the fate and transport of methylmercury in the drinking water, estimate the potential health effects, and provide a toxicity profile for methylmercury. Using innovative computational modeling techniques, ATSDR researchers can figure out what dose of hazardous substances may cause potential health effects. ATSDR researchers can also identify biological processes that may be disrupted, or changes that may happen in a person's body when they are exposed to a hazardous substance. Computational modeling has many benefits. First, computational modeling helps researchers gain insight into public health issues and efficiently finds solutions. For example, researchers can use computational modeling to identify ways to reduce exposure to harmful substances. Computational modeling also reduces the cost and time of experimental testing. With computational modeling, researchers can evaluate thousands of hazardous substances to identify potential health risks quickly and inexpensively. During natural disasters and other emergencies, health professionals and emergency responders turn to the Simulation Science section to get data quickly. They use this data to make key decisions and help people protect their health. Second, computational modeling allows researchers to generate reliable data without using human subjects or lab animals in experiments. This is helpful for assessing potential health risks that arise from situations that have never happened before, or circumstances that are hard to recreate in an experimental lab. The bottom line is that computational modeling saves time and resources by maximizing efficiency and filling in data gaps. ATSDR's Simulation Science section uses four main types of computational modeling. Physiologically-based toxokinetic models, or PBTK models, describe what happens when chemicals enter a person's body. More specifically, PBTK models describe how harmful chemicals are absorbed, distributed, stored, metabolized, and excreted. PBTK models help researchers identify what chemical exposure levels cause harmful health effects and which organs are targeted. For example, the Simulation Science section can apply PBTK modeling to estimate blood concentrations that would result from environmental exposure to PFAS, a contaminant in drinking water, with several potential harmful effects. Benchmark dose models help researchers establish health guidance values. Using benchmark dose models, researchers can assess whether a specific chemical dose will produce a certain effect in a person's body, like weight loss or growth of a tumor. Structure-activity relationship models, or SAR models, help health assessors learn about the toxicity of unknown or poorly characterized substances. SAR models compare these substances to well-studied substances with similar chemical structures. Fate and transport models demonstrate how chemicals move in and transfer between air, soil, and water, improving exposure assessment. Water models are a subtype of fate and transport models. ATSDR has used water models to figure out where and when certain areas received drinking water contaminated with chemicals like volatile organic compounds. Using this approach, health assessors could identify people who may have been exposed to harmful levels of contaminated drinking water. If you're interested in collaborating with ATSDR's Simulation Science section, or you'd like to use computational modeling in your research project or initiative, contact Simulation Science Section Chief at atsdrsss at cdc.gov. To learn more about the Simulation Science section and computational modeling, visit t.cdc.gov slash simsci.