The multiple sources of emerging and fugitive contaminants (EFCs) have potential to impact vegetation and the quality of our food supply, particularly as a prominent part of the human expozome. Uptake of EFCs from the groundwater is one pathway of interest, and efforts have been made to relate root exposure to transloation throughout the plant. Mechanistic models desscribing uptake and translocation as function of chemical properties have been generated, but with limited applicability and acceptance. The current research was an effort to introduce artificial intelligence and machine learning techniques to investigate uptake and translocation of EFCs using physicochemical properties. Neural network (NN), fuzzy logic, and clustering algorithms, as intelligent techniques were used to predict transpiration stream concentration factor (TSCF), examine the interactions between compound properties, translocation of EFCs in plants. The NN models predicted uptake of EFCs with improved accuracy relative to mechanistic models. We found that log K<sub>ow</sub>, molecular weight, hydrogen bond donor, and rotatable bonds are the most significant properties with different relative importance in transmembrane migration. Laboratory experiment screening 14 new compounds in rapid throughput analysis developed in this work providing data on emerging contaminants with unique physicochemical properties. We delivered new insight to compound properteis, the relationship between molecular weight and log K<sub>ow</sub> with TSCF was found to be both bell-shape and sigmoidal. Physiochemical property cutoffs obtain by fuzzy logic, i.e. restrictions, for compounds passing plant roots membrane were shown to be lower than the cutoffs for transmembrane transport in mammalian intestinal systems. This is important as the cutoffs for the compounds accumulating in the edible parts of the plants are more like the cutoffs for the compounds crossing the plant root membranes than the cutoffs for the compounds accumulating in the plant roots. Therefore, the human health impacts through consumption of contaminated crops should be considered.

Examining plant uptake and translocation of emerging contaminants using intelligent techniques

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.