Computer Simulation-Assisted Preparation and Application of Triadimenol Molecularly Imprinted Polymer
Keywords:
Computer simulation, Molecularly imprinted polymer, Adsorption, Triadimenol, Solid phase extractionAbstract
Computer simulation technology was employed to design the pre-polymerization system for triadimenol (TDM) molecularly imprinted polymer. The optimal functional monomer identified was methacrylic acid (MAA), and the molar ratio of TDM to MAA (TDM-MAA) was established as 1:3 for the pre-polymerization process. Thermodynamic analysis indicated that the TDM-MAA self-assembly was a non-spontaneous, endothermic reaction, with a suitable pre-polymerization reaction temperature of 30℃. Leveraging the computer simulation results, triadimenol molecularly imprinted polymer nanoparticles (TDM-MIPs) with a uniform particle size distribution and a large specific surface area were synthesized via precipitation polymerization. These TDM-MIPs exhibited adsorption affinity for TDM and its structural analogs. The molecularly imprinted polymer was then utilized as a solid-phase extraction filler to fabricate a molecularly imprinted solid-phase extraction (MISPE) column for the pretreatment of tobacco leaf samples. Ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was subsequently employed to detect and analyze the pretreated tobacco leaf extracts. The average recovery rates for the four triazole fungicides ranged from 88.3% to 100.68%, with relative standard deviations (RSDs) of 2.9% to 9.3%. Consequently, a TDM-MISPE-UPLC-MS/MS method was established for the simultaneous detection of trace levels of triadimenol, triadimefon, myclobutanil, and tebuconazole in tobacco leaves.
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