Data for: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

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.

本仓库中所收录材料与即将发表于《Data in Brief》期刊的题为《关于双酚A及其代谢物ADME参数的数据，用于生理药代动力学建模》的论文相关（Wiśniowska等，2023年）。该论文提供了双酚A（BPA）及其硫酸酯（BPAS）和葡萄糖苷（BPAG）共轭物的理化参数，以及表征其在口服BPA后的吸收、分布、代谢和排泄（ADME）行为的参数。这些参数被用于在Simcyp® Simulator V21中实现基于生理的药代动力学（PBPK）模型。该PBPK模型被用于模拟Thayer等（2015年）和Teeguarden等（2015年）的人类毒代动力学研究。本仓库包含Simcyp工作区（*.wksz）文件、两个包含观测数据的文件（Observed*.xml，Observed*.xlsx），以及每个模拟研究的Simcyp输出文件（Simulation*.xlsx）。Simcyp工作区包含了所有模拟细节，包括化合物和人群数据，以及试验设计信息。PBPK模型参数还额外编制在一个名为“PBPK模型参数.xlsx”的Excel文件中。此外，本仓库还包含一个R脚本（*.R），用于从Excel文件中提取预测和观测的血浆/血清浓度-时间曲线和累积尿排泄-时间曲线，以生成所有数据的单图表示（*.pdf）。该PBPK模型可用于测试BPA口服暴露的各种场景，并可扩展以包括其他暴露途径，如皮肤接触。因此，所开发的PBPK模型可用于支持BPA对人体健康风险的评价、人类生物监测数据的解读以及外部与内部暴露测量之间关系的建立。