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. 2022 Apr 13;13:864742. doi: 10.3389/fphar.2022.864742

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Copyright © 2022 Hines, Bell, Chang, Mansouri, Allen and Kleinstreuer.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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PBPK and IVIVE case study results conducted in ICE. Chemical structures for DTAC and CNPA are from the EPA CompTox Chemical Dashboard [(A, B), respectively; CAS numbers shown in parentheses]. PK profiles show plasma (bold) and liver (plain) concentrations during the simulation for DTAC and CNPA [(C,D), respectively]. AC50 boxplot (E) shows similarity between observed bioactivity for receptor-based assays in DTAC and CNPA. Hourly-dosing EAD boxplot (F) shows how ADME considerations can result in different EAD predictions for chemicals with similar in vitro bioactivity.