Data for: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling
Description
The material in this repository is related to the article entitled "Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling" to be published in Data in Brief (Wiśniowska et al., 2023). The related article provides the physicochemical parameters of bisphenol A (BPA) and its sulfate (BPAS) and glucuronide (BPAG) conjugates, as well as parameters characterizing their absorption, distribution, metabolism, and excretion (ADME) behaviour following oral administration of BPA. This set of parameters was used to implement a physiologically based pharmacokinetic (PBPK) model in Simcyp® Simulator V21. The PBPK model was used to simulate the human toxicokinetic studies of Thayer et al. (2015) and Teeguarden et al. (2015). This repository contains the Simcyp workspace (*.wksz), two files with the observed data (Observed*.xml, Observed*.xlsx), and the Simcyp output file (Simulation*.xlsx) for each simulated study. The Simcyp workspace contains all of the simulation details, including compound and population data, as well as trial design information. The PBPK model parameters are additionally be compiled in an Excel file named "PBPK model parameters.xlsx". This repository also contains an R script (*.R) which was used to extract the predicted and observed plasma/serum concentration-time profiles and cumulative urinary excretion-time profiles from the Excel files to generate a graphical representation of all data in a single figure (*.pdf). The PBPK model can be used to test various scenarios with oral exposure to BPA. It can also be extended to include other exposure routes, such as the dermal route. Therefore, the developed PBPK model can be used to support the assessment of human health risk of BPA, the interpretation of human biomonitoring data, and the establishment of the relationship between external and internal exposure measures.