用于基于生理的药代动力学建模的双酚A及其代谢物的吸收、分布、代谢和排泄（ADME）参数数据。
Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling.
作者信息
Wiśniowska Barbara, Linke Susanne, Polak Sebastian, Bielecka Zofia, Luch Andreas, Pirow Ralph
机构信息
Faculty of Pharmacy, Jagiellonian University Medical College, Medyczna 9 Street, 30-688 Kraków, Poland.
German Federal Institute for Risk Assessment (BfR), Department of Chemical and Product Safety, Max-Dohrn-Straße 8-10, 10589 Berlin, Germany.
出版信息
Data Brief. 2023 Mar 30;48:109101. doi: 10.1016/j.dib.2023.109101. eCollection 2023 Jun.
The paper presents the collection of physicochemical parameters of bisphenol A (BPA) and its sulfate (BPAS) and glucuronide (BPAG) conjugates, accompanied by data characterizing their absorption, distribution, metabolism and excretion (ADME) behavior following oral administration of BPA. The data were collected from open literature sources and publicly available databases. Additionally, data calculated by using the MarvinSketch 18.30.0 software or predicted by relevant QSAR models built in Simcyp® Simulator were also used. All data were analysed and are fit for purpose if necessary to ensure a reliable prediction of pharmacokinetics of BPA and its conjugates. The data selection process and reasoning for fitting is provided to allow critical assessment and to ensure data transparency. Finally, the sensitivity analysis was performed to assess the influence of the selected parameters on the PBPK model predictions.
本文介绍了双酚A（BPA）及其硫酸盐（BPAS）和葡萄糖醛酸苷（BPAG）共轭物的物理化学参数收集情况，并伴有口服BPA后其吸收、分布、代谢和排泄（ADME）行为的特征数据。这些数据来自公开文献来源和可公开获取的数据库。此外，还使用了通过MarvinSketch 18.30.0软件计算或由Simcyp®模拟器中构建的相关QSAR模型预测的数据。对所有数据进行了分析，并在必要时进行了适用性检验，以确保对BPA及其共轭物的药代动力学进行可靠预测。提供了数据选择过程和适用性推理，以便进行严格评估并确保数据透明度。最后，进行了敏感性分析，以评估所选参数对PBPK模型预测的影响。
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