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High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling

Metadata Updated: November 12, 2020

Estimates of ionization equilibrium constants (i.e., pKa) were analyzed for 8,132 pharmaceuticals and 24,281 other compounds to which humans might be exposed in the environment. Results revealed broad differences in the ionization of pharmaceutical chemicals and chemicals with either near-field (in the home) or far-field sources. Probability distributions corresponding to ionizable atom types (IATs) were then used to analyze the sensitivity of predicted Vdss on predicted pKa using Monte Carlo methods. 8 of the 22 compounds were predicted to be ionizable. For 5 of the 8 the predictions based upon ionization are significantly different from what would be predicted for a neutral compound. For all but one (foramsulfuron), the probability distribution of predicted Vdss generated by IAT sensitivity analysis spans both the neutral prediction and the prediction using ionization.

This dataset is associated with the following publication: Strope, C., K. Mansouri, H. Clewell, J. Rabinowitz, C. Stevens, and J. Wambaugh. High-Throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling. SCIENCE OF THE TOTAL ENVIRONMENT. Elsevier BV, AMSTERDAM, NETHERLANDS, 615: 150-160, (2018).

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.1016/j.scitotenv.2017.09.033

Dates

Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020
Publisher U.S. EPA Office of Research and Development (ORD)
Maintainer
Identifier https://doi.org/10.23719/1391808
Data Last Modified 2017-09-18
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id e4dd737a-461a-4ac9-9659-96de44ffe2b2
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
Program Code 020:095
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents https://doi.org/10.1016/j.scitotenv.2017.09.033
Source Datajson Identifier True
Source Hash 364e0c5cec995032965e82e1fcadf90414497fc5
Source Schema Version 1.1

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