Citation:

Sayre, R., J. Wambaugh, AND C. Grulke. Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. Scientific Data. Springer Nature, New York, NY, 7:122, (2020). https://doi.org/10.1038/s41597-020-0455-1

Impact/Purpose:

This is a new, open, and transparent database of toxicokinetic data supporting EPA decision making. The database has already become the basis of research efforts within EPA to improve HTTK modeling using generic TK models and has facilitated the creation and validation of models for new exposure routes. Publishing the database supports open, transparent science and this database (the largest public database for this domain) will spur improvement and development of TK models by external experts in the field. Future efforts to improving the accessibility of this database (with a graphical user interface) and encouraging crowdsourcing to expand the size and scope of the database will lead to larger validation sets for our modeling efforts and likely lower uncertainties when estimating TK.

Description:

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. Often, in vitro assays and in silico models are used to craft an understanding of a chemical’s pharmacokinetics but 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 differential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.

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