ATSDR’s Simulation Science Section

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Computational modeling is a process that uses computers to simulate and study complex systems using math, physics, and computer science. ATSDR’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. The 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 ATSDR researchers use computational modeling

With computational modeling, researchers can use several data streams and apply mathematical methods to figure out what might happen in a chemical incident or outbreak. ATSDR researchers use computational modeling to do the following:

  • Estimate chemical levels in the body
  • Understand how chemicals transport and change in the environment
  • Link chemicals with potential human health effects
  • Provide missing data on potential harmful effects of chemicals
Benefits of computational modeling

Computational modeling helps researchers gain insight into public health issues and efficiently find solutions. With computational modeling, researchers can evaluate thousands of hazardous substances to identify potential health risks quickly and inexpensively.

Computational modeling also allows researchers to generate reliable data without using human subjects or lab animals in experiments. This is helpful for assessing potential health risks from situations that have never happened before or circumstances that are hard to recreate in an experimental lab.

The bottom line: Computational modeling saves time and resources by maximizing efficiency and filling in data gaps.

Types of computational modeling

ATSDR’s Simulation Science Section uses four main types of computational modeling:

  • Physiologically based toxicokinetic (PBTK) models describe what happens when chemicals enter a person’s body. These models help researchers to link environmental exposures to internal body burden levels.
  • Benchmark dose models help researchers determine whether a specific chemical dose or concentration will produce a certain effect in a person’s body (like weight loss or growth of a tumor).
  • Structure-activity relationship (SAR) models help researchers learn about the potential health effects of unknown or poorly understood substances by comparing them to well-studied substances with similar chemical structures.
  • Fate and transport models predict how chemicals move in and transfer between air, soil, and water. Water models are a subtype of the fate and transport model that ATSDR researchers have used to identify people who may have been exposed to harmful levels of contaminated drinking water.

For more details and examples of computational modeling, check out this video:

Click here for Audio Description Video version.

Collaborate with ATSDR’s Simulation Science Section

If you’re interested in collaborating with ATSDR’s Simulation Science Section, or if you’d like to use computational modeling in your research project or initiative, contact Simulation Science Section Chief Patricia Ruiz at

Learn more about the Simulation Science Section
Explore related links on Simulation Science Section collaborations