Generic Model for Plant Uptake of Ionizable Pharmaceuticals and Personal Care Products.

Abstract

Plant uptake of pharmaceuticals and personal care products (PPCPs) has been recognized as a potential path to human exposure. Most existing regressions and uptake models are limited to neutral organic compounds, but 80% of pharmaceuticals and an unknown number of personal care products ionize under environmentally relevant conditions. A widely used generic plant uptake model was expanded step-by-step with processes relevant for weak and strong acids and bases, such as ionization, membrane permeability, ion trap, phloem transport, and sorption to proteins. The differential equation system was solved analytically, and the equations were implemented in a spreadsheet version. The changes in predicted plant uptake of neutral substances, acids, and bases were found for a range of key input data (log KOW , pKa , pH, sorption to proteins). For neutral compounds, sorption to proteins and phloem transport are of relevance only for the more polar compounds (low log KOW , ≤2). Weak acids (pKa ≤6) are trapped in phloem due to pH-related effects, and in roots when pH in soil is low (pH 4-5). Cations sorb stronger and hence show less bioavailability and less translocation than anions. Sorption to proteins reduces translocation to leaves and fruits for all substances, but this is more evident for polar and ionic compounds that have negligible sorption to lipids. The new generic model considers additional processes that are of relevance for polar and ionizable substances. It might be used instead of existing standard approaches for chemical risk assessment and assessment of the environmental fate of PPCPs. Environ Toxicol Chem 2023;42:793-804. © 2023 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.