Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta . We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of differential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.

血浆中化合物浓度的时程数据在化学安全性分析中用于评估外部给予剂量与内部组织暴露之间的关系。此类实验数据对于人们可能不知情暴露的数千种非药品化学品而言鲜有可用，但对于正确评估此类暴露的风险却至关重要。体外实验和计算机模拟模型常被用来构建对化合物药代动力学理解的基础；然而，若无体内数据进行外部验证，这些估算在化学安全性评估中的定量应用确定性无法确定。为满足这一需求，我们提供了一项公共数据库，其中包含了来自567项人类或实验动物研究的环境相关化学品及其代谢物（总计187个分析物）的时间序列浓度数据。涵盖了所有主要给药途径，并在血液/血浆、组织和排泄物中测量浓度。此外，我们还包含了部分研究的药代动力学参数计算，以及支持未来时间序列提取的额外源文件文献目录。除了用于药代动力学模型的校准和验证外，这些数据还可用于分析不同化学品、物种、剂量或途径间的化学分布差异，以及用于药代动力学研究的荟萃分析。