ArticleToxicological sciences : an official journal of the Society of Toxicology2022
Predictive Performance of Next Generation Physiologically Based Kinetic (PBK) Model Predictions in Rats Based on In Vitro and In Silico Input Data.
Article in Toxicological sciences : an official journal of the Society of Toxicology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed.
- Applicability of next-generation risk assessment generic PBK models and their performance within the chemical domain.Archives of toxicology · 2026Article
- Application of in vitro to in vivo extrapolation (IVIVE) to inform chemical health guidance value derivation-sample case studies comparing neuro-, hepato-, and developmental toxicities.Toxicological sciences : an official journal of the Society of Toxicology · 2026Article
- Extrapolation steps in quantitativeCurrent research in toxicology · 2026Review
- Scientific Opinion on the application of physiologically based kinetic (PBK) modelling for the quantitative in vitro to in vivo extrapolation (QIVIVE) of developmental neurotoxicity in vitro battery (DNT IVB) data for pesticide active substances.EFSA journal. European Food Safety Authority · 2025Article
- Predicting the developmental toxicity of 8-methyl-benzo[a]pyrene (BaP) by physiologically based kinetic (PBK) modeling-facilitated reverse dosimetry and read-across from BaP.Archives of toxicology · 2025Article
- Quantitative in vitro-to-in vivo extrapolation of human adrenergic and trace amine-associated receptor 1 potencies of pre-workout supplement ingredients using physiologically based kinetic modelling-based reverse dosimetry.Archives of toxicology · 2025Article
- Next Generation Risk Assessment of Acute Neurotoxicity from Organophosphate Exposures Using the In Vitro-In Silico Derived Dietary Comparator Ratio.Environmental science & technology · 2025Article
- Article
- Development of a Generic Physiologically Based Kinetic Model for the Prediction of Internal Exposure to Organophosphate Pesticides.Environmental science & technology · 2024Article
- From hazard to risk prioritization: a case study to predict drug-induced cholestasis using physiologically based kinetic modeling.Archives of toxicology · 2024Article
- Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans.Archives of toxicology · 2024Article
- Physiologically based Kinetic Modeling-Facilitated QuantitativeJournal of agricultural and food chemistry · 2024Article
- Article
- IntegratingEnvironmental science & technology · 2023Article
- Article
- Towards best use and regulatory acceptance of generic physiologically based kinetic (PBK) models for in vitro-to-in vivo extrapolation (IVIVE) in chemical risk assessment.Archives of toxicology · 2022Article
- Effects of Drugs Formerly Proposed for COVID-19 Treatment on Connexin43 Hemichannels.International journal of molecular sciences · 2022Article
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5 authors.
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Abstract
The goal of the present study was to assess the predictive performance of a minimal generic rat physiologically based kinetic (PBK) model based on in vitro and in silico input data to predict peak plasma concentrations (Cmax) upon single oral dosing. To this purpose, a dataset was generated of 3960 Cmax predictions for 44 compounds, applying different combinations of in vitro and in silico approaches for chemical parameterization, and comparison of the predictions to reported in vivo data. Best performance was obtained when (1) the hepatic clearance was parameterized based on in vitro measured intrinsic clearance values, (2) the method of Rodgers and Rowland for calculating partition coefficients, and (3) in silico calculated fraction unbound plasma and Papp values (the latter especially for very lipophilic compounds). Based on these input data, the median Cmax of 32 compounds could be predicted within 10-fold of the observed Cmax, with 22 out of these 32 compounds being predicted within 5-fold, and 8 compounds within 2-fold. Overestimations of more than 10-fold were observed for 12 compounds, whereas no underestimations of more than 10-fold occurred. Median Cmax predictions were frequently found to be within 10-fold of the observed Cmax when the scaled unbound hepatic intrinsic clearance (Clint,u) was either higher than 20 l/h or lower than 1 l/h. Similar findings were obtained with a test set of 5 in-house BASF compounds. Overall, this study provides relevant insights in the predictive performance of a minimal PBK model based on in vitro and in silico input data.
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