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Title: Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

Abstract

Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta. We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of diferential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. US Environmental Protection Agency (EPA), Research Triangle Park, NC (United States); Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States); Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Environmental Sciences and Engineering
  2. US Environmental Protection Agency (EPA), Research Triangle Park, NC (United States)
Publication Date:
Research Org.:
Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1624280
Grant/Contract Number:  
SC0014664
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Science & Technology - Other Topics

Citation Formats

Sayre, Risa R., Wambaugh, John F., and Grulke, Christopher M. Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. United States: N. p., 2020. Web. doi:10.1038/s41597-020-0455-1.
Sayre, Risa R., Wambaugh, John F., & Grulke, Christopher M. Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. United States. https://doi.org/10.1038/s41597-020-0455-1
Sayre, Risa R., Wambaugh, John F., and Grulke, Christopher M. Mon . "Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals". United States. https://doi.org/10.1038/s41597-020-0455-1. https://www.osti.gov/servlets/purl/1624280.
@article{osti_1624280,
title = {Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals},
author = {Sayre, Risa R. and Wambaugh, John F. and Grulke, Christopher M.},
abstractNote = {Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta. We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of diferential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.},
doi = {10.1038/s41597-020-0455-1},
url = {https://www.osti.gov/biblio/1624280}, journal = {Scientific Data},
issn = {2052-4463},
number = 1,
volume = 7,
place = {United States},
year = {2020},
month = {4}
}

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