Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors.

ABSTRACT: The intrinsic metabolic clearance rate (Cl_int) and the fraction of the chemical unbound in plasma (f_up) serve as important parameters for high-throughput toxicokinetic (TK) models, but experimental data are limited for many chemicals. Open-source quantitative structure-activity relationship (QSAR) models for both parameters were developed to offer reliable in silico predictions for a diverse set of chemicals regulated under the U.S. law, including pharmaceuticals, pesticides, and industrial chemicals. As a case study to demonstrate their utility, model predictions served as inputs to the TK component of a risk-based prioritization approach based on bioactivity/exposure ratios (BERs), in which a BER < 1 indicates that exposures are predicted to exceed a b

SUBMITTER: Dawson DE 

PROVIDER: S-EPMC8548983 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature