Computer simulation assisted preparation and application of myclobutanil imprinted nanoparticles

Abstract In this paper, computer simulation was used to assist in the rapid preparation of Myclobutanil (MYC) molecularly imprinted nanoparticles (MYC-MINs), which involved screening the best functional monomers and solvents, determining the optimal polymerization ratio, and estimating the MYC-2-(Trifluoromethyl)acrylic acid (MYC-TFMAA) self-assembly process and its infrared spectrum. Thermodynamic analysis showed that MYC-TFMAA self-assembly was an endothermic non-spontaneous process, and the pre-polymerization temperature was planned to be 30 °C. The MYC-MINs, prepared by solution polymerization, had a uniform particle size (the average diameter of 134.26 nm, pore volume of 2.45 mL/g, specific surface area of 143.26 m2/g, and porosity of 78.27%). The polymer got to its dynamic adsorption equilibrium in 90min, and the saturated adsorption capacity was 4.78 mg/g. Repeated adsorption experiments proved that the MYC-MINs had stable physical and chemical properties, and a high specific adsorption capacity for MYC and its structural analogs as well. The separation imprinting factors of the polymer for MYC could reach to 2.31, and it was used as a filler in the solid phase extraction tube to purify the tobacco samples spiked with six triazole fungicide, and finally the extracts were analyzed by UHPLC-MS/MS. The average recovery range of spiked tobacco samples were 77.86%–100.52%, and relative standard deviation was 1.90%–10.60% (n = 3), which realized simultaneous detection of multiple triazole fungicides in tobacco.