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Developing a Conceptual Scientific Workflow to Estimate Chemical Exposures
Citation:
Vallero, Dan, D. Dawson, AND E. Hubal. Developing a Conceptual Scientific Workflow to Estimate Chemical Exposures. Society of Toxicology, San Diego, CA, March 27 - 31, 2022. https://doi.org/10.23645/epacomptox.19348520
Impact/Purpose:
Limited data are available to assess potential chemical risks to humans from manufacture, use, and disposal of consumer products and articles. Tools are needed to access and leverage available data on chemical manufacture, use, and occurrence for important chemical exposure scenarios and pathways across the product lifecycle. Scientific workflows are designed to execute a series of computational or data manipulation steps. The simplest automated scientific workflows are scripts that call in data, models, and other inputs and produce outputs that may include analytical results and visualizations. The value of using this approach is that domain-specific data types and tools can be made available to the exposure scientist and easily accessible to the exposure assessor for specific decision contexts. This product provides regulatory scientists, students and researchers with the ability to effectively access and exploit the many in silico data streams to support different regulatory purposes and supports current Agency efforts to reduce mammal study requests by 30% by 2025, and completely eliminate all mammal study requests and funding by 2035.
Description:
Holistic evaluation of chemical impacts requires integration of disparate data streams, modeling of interactions among physical and biological systems, and consideration of tradeoffs associated with management decisions. Environmental health scientists have developed a variety of models that use available data with other mechanistic information to understand how chemicals in products move through the natural and built environment. Each new problem incrementally advances data, models, and understanding. To efficiently address problems of increasing complexity and enable greater insights, more nimble modeling methodologies are required to assess important chemical exposure scenarios and pathways across the chemical/product lifecycle. A scientific workflow is designed to execute a series of data manipulation and computational steps to provide outputs tailored to decision-making contexts. For chemical assessments, scientific workflows are useful tools for efficient and transparent analyses, especially for considering impacts in complex systems. To demonstrate this approach, we use relatively data-rich chemicals as test cases to drive conceptual workflow development including flame retardants and ethoxylated solvents. The goal is to advance the workflows for efficient evaluation of a variety of chemicals and a range of decision contexts.
URLs/Downloads:
DOI: Developing a Conceptual Scientific Workflow to Estimate Chemical Exposures
VALLERO_SOT_2022_WORKFLOW POSTER (FINAL).PDF (PDF, NA pp, 1080.635 KB, about PDF)