Combining Experimental Sorption Parameters with QSAR to Predict Neonicotinoid and Transformation Product Sorption to Carbon Nanotubes and Granular Activated Carbon
Danielle T. Webb, Matthew R. Nagorzanski, David M. Cwiertny, Gregory H. LeFevre
Abstract
for a suite of novel neonicotinoid transformation products (i.e., formed via hydrolysis, biotransformation, and chlorination) that do not have commercially available standards. We present this modeling approach as an innovative yet relatively simple technique to predict fate of highly specialized/unique polar emerging contaminants and/or transformation products that cannot be accurately predicted via traditional methods (e.g., pp-LFER), and highlights molecular properties that drive interactions of emerging contaminants.
Topics & Concepts
SorptionNeonicotinoidCarbon nanotubeQuantitative structure–activity relationshipChemistryComputational chemistryOrganic chemistryMaterials scienceAdsorptionNanotechnologyImidaclopridPesticideStereochemistryAgronomyBiologyInsect and Pesticide ResearchPesticide Residue Analysis and SafetyPharmaceutical and Antibiotic Environmental Impacts