Estimating Grass–Soil Bioconcentration of Munitions Compounds from Molecular Structure

A partitioning–based model is presented to estimate the bioconcentration of five munitions compounds and two munition–like compounds in grasses. The model uses polyparameter linear free energy relationships (pp–LFERs) to estimate the partition coefficients between soil organic carbon and interstitial water and between interstitial water and the plant cuticle, a lipid–like plant component. Inputs for the pp–LFERs are a set of numerical descriptors computed from molecular structure only that characterize the molecular properties that determine the interaction with soil organic carbon, interstitial water, and plant cuticle. The model is validated by predicting concentrations measured in the whole plant during independent uptake experiments with a root mean square error (log predicted plant concentration - log observed plant concentration) of 0.429. This highlights the dominant role of partitioning between the exposure medium and the plant cuticle in the bioconcentration of these compounds. The pp–LFERs can b...