DOI: 10.5281/zenodo.16099443
title: Dataset Supporting Publication: A Curated Geospatial Dataset of Chemicals Used in Hydraulic Fracturing and their Functions

description: Dataset Files Supporting the publication: A Curated Geospatial Dataset of Chemicals Used in Hydraulic Fracturing and their Functions. 

Kristin K. Isaacs1,*, Antony J. Williams1, Katherine Phillips1, Michael Jayne2, and Sean Thimons2

1. Center for Computational Toxicology and Exposure, Office of Research and Development, United States Environmental Protection Agency, 109 T.W. Alexander Drive, P.O. Box 12055, Research Triangle Park, NC 27711 

2. Center for Environmental Solutions and Emergency Response, Office of Research and Development, United States Environmental Protection Agency, 26 Martin Luther King Dr W, Cincinnati, OH 45220 

*Corresponding author

Submitted for publication as of 7/22/2025. 

Abstract:

Produced water is wastewater generated by the oil and gas industry as a byproduct of conventional extraction and hydraulic fracturing activities. Chemicals used in HF may affect PW quality and must be evaluated for risk to humans and ecological species when considering the conditions of PW reuse. FracFocus is a public database of chemicals used in HF where operators of wells report information either voluntarily or as mandated under specific state statutes. However, data reported to FF is not standardized in terms of either chemical identifier or chemical function during HF. Here, we develop and provide a curated geospatial database of chemicals used in HF and reported to FF, harmonized to standard chemical identifiers and function categories used by the U.S. Environmental Protection Agency, which facilitates direct linkage to its chemical exploration tools such as the CompTox Chemicals Dashboard. This harmonized dataset provides an enhanced resource to risk assessors and environmental programs when evaluating the potential impact of HF chemicals in PW reuse.

Associated code available at: https://github.com/HumanExposure/ProducedWaterChemicalCuration

Included files:

finalcurateddata.zip: Final dataset of curated chemical and function records in CSV format (compressed)

Input: Input files for running code (stub in code repo) 

Output: Intermediate output files (stub in code repo) with the exception of final dataset, including final dataset of curated chemical and function records in R RDS format (finalcuratedalldata.RDS) 

The zipped Input and Output folders can be unzipped and placed in the same directory with the code (see link above) to re-run the curation workflow. Note however, that some intermediate files are the result of manual creation processes. The original FracFocus data would also need to be obtained from the FracFocus site. 

Disclaimer:

The United States Environmental Protection Agency, through its Office of Research and Development, funded and managed the research and data described here. e data included herein do not represent and should not be construed to represent any Agency determination or policy. Further, any reference to commercial products or services does not constitute endorsement. The referenced manuscript has been subject to Agency review and approved for publication.