A Multicompartment Plant-Uptake Model for Neutral and Ionizable Compounds: Development and Validation

Emerging contaminants in agricultural soils and irrigation water present significant threats to food safety and environmental health through their uptake and accumulation in edible plant tissues. This study presents a dynamic multicompartment plant-uptake model to simulate the fate and transport of both neutral and ionizable compounds under conditions involving pre-existing soil contamination or continuous contaminant loading via different agricultural practices. The model characterises chemical behaviour across soil, roots, stem, leaves, and fruits, explicitly accounting for gaseous exchange, volatilisation losses, atmospheric deposition, xylem- and phloem-driven translocation, growth dilution, and organelle-level partitioning within plant cells. A comparison of the framework's predictions with previously published multicompartment plant-uptake datasets reveals its ability to predict the observed uptake, transport, and redistribution patterns across plant organs. The model's integration of key physicochemical, physiological, and environmental drivers into a unified mechanistic platform enhances its ability to predict contaminant transfer through the soil–plant continuum. The proposed framework can support risk assessments, guide the selection of safer irrigation sources, and inform management strategies for agricultural systems affected by historical pollution or poor-quality irrigation water.