Using Chemical Structure Information to Develop Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment.

ABSTRACT: The toxicokinetic (TK) parameters fraction of the chemical unbound to plasma proteins and metabolic clearance are critical for relating exposure and internal dose when building in vitro-based risk assessment models. However, experimental toxicokinetic studies have only been carried out on limited chemicals of environmental interest (~1000 chemicals with TK data relative to tens of thousands of chemicals of interest). This work evaluated the utility of chemical structure information to predict TK parameters in silico; development of cluster-based read-across and quantitative structure-activity relationship models of fraction unbound or fub (regression) and intrinsic clearance or Clint (classification and regression) using a dataset of 1487 chemicals; utilization of predicted TK parameters t

SUBMITTER: Pradeep P 

PROVIDER: S-EPMC8193769 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature