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Physiologically-based pharmacokinetic (PBPK) models use a mechanistic approach to integrate physiological parameters, physicochemical drug properties, and biochemical processes by means of mathematical equations to predict the concentration of a drug over time in blood and tissues. These models represent a robust tool for the pharmaceutical sciences, but also applications in chemical risk assessment for drugs and chemicals of forensic interest or in occupational hazards have been explored over the last decade. Much like other computational tools, PBPK models’ application face challenges concerning validity, transparency and lack of collaboration between professionals in different fields. The potential uses and challenges of PBPK modeling are discussed, as well as some ways to address the latter.