Prediction of mammalian maximal rates of metabolism and Michaelis constants for industrial and environmental compounds: Revisiting four quantitative structure activity relationship (QSAR) publications

• Published in: Computational toxicology Vol. 21; p. 100214
• Main Authors: Sweeney, Lisa M., Sterner, Teresa R.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2022
• Subjects: Biotransformation; Metabolism; PBPK modeling; QSAR; Simulation; Vmax; KM; Simulation; QSAR; Vmax; Biotransformation; Metabolism; PBPK modeling

•None of the evaluated QSARs in their published forms could be fully validated.•Diverse strategies were required to address QSAR deficiencies.•Smaller data sets tended to have better predictivity.•Vmax was generally more accurately predicted than KM.•Mechanistic realism may not be inherent in descri...