Search

To understand and describe neurotoxicity mechanistically, we must first understand the processes and responses that occur within neuronal cell systems after the administration of a chemical. The dataset we present is a collection of experimental results from the literature that comprises various neurotoxic endpoints in human-derived in vitro models, allowing for easy data analysis. Currently available and free databases such as the EPA's ToxCast, which focuses on forecasting toxic health risks, are created by collecting reports on cytotoxicity testing and creating mathematical fits that could help predict the effects of a given chemical on various types of cells. We, in contrast, provide a smaller, raw, and heterogeneous dataset created solely of results on human-derived cell models that not only summarises the cytotoxic effects of certain substances but also creates a possibility for analysing the significance of the experimental set-up for the prediction of outcome.

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.