Modeling sorption of environmental organic chemicals from water to soils

Abstract

Reliable estimation of chemical sorption from water to solid phases is an essential prerequisite for reasonable assessments of chemical hazards and risks. However, current fate and exposure models mostly rely on algorithms that lack the capability to quantify chemical sorption resulting from interactions with multiple soil constituents, including amorphous organic matter, carbonaceous organic matter, and mineral matter. Here, we introduce a novel, generic approach that explicitly combines the gravimetric composition of various solid constituents and poly-parameter linear free energy relationships to calculate the solid-water sorption coefficient (Kd) for non-ionizable or predominantly neutral organic chemicals with diverse properties in a neutral environment. Our approach demonstrates an overall statistical uncertainty of approximately 0.9 log units associated with predictions for different types of soil. By applying this approach to estimate the sorption of 70 diverse chemicals from water to two types of soils, we uncover that different chemicals predominantly exhibit sorption onto different soil constituents. Moreover, we provide mechanistic insights into the limitation of relying solely on organic carbon normalized sorption coefficient (KOC) in chemical hazard assessment, as the measured KOC can vary significantly across different soil types, and therefore, a universal cut-off threshold may not be appropriate. This research highlights the importance of considering chemical properties and multiple solid constituents in sorption modeling and offers a valuable theoretical approach for improved chemical hazard and exposure assessments.