Combining Experimental Sorption Parameters with QSAR to Predict Neonicotinoid and Transformation Product Sorption to Carbon Nanotubes and Granular Activated Carbon.

ABSTRACT: We recently discovered that transformation of the neonicotinoid insecticidal pharmacophore alters sorption propensity to activated carbon, with products adsorbing less than parent compounds. To assess the environmental fate of novel transformation products that lack commercially available standards, researchers must rely on predictive approaches. In this study, we combined computationally derived quantitative structure-activity relationship (QSAR) parameters for neonicotinoids and neonicotinoid transformation products with experimentally determined Freundlich partition constants (log K _F for sorption to carbon nanotubes [CNTs] and granular activated carbon [GAC]) to model neonicotinoid and transformation product sorption. QSAR models based on neonicotinoid sorption to fun

SUBMITTER: Webb DT 

PROVIDER: S-EPMC8762664 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature