Molecular Simulation-Aided Preparation of Molecularly Imprinted Polymeric Solid-Phase Microextraction Coatings for Kojic Acid Detection in Wheat Starch and Flour Samples

An effective method based on molecularly imprinted polymer solid-phase microextraction (MIP-SPME) to assess the risk of kojic acid (KA) in food was proposed in this work. KA is widely used in the food industry but may have potential hazards, such as carcinogenicity. Herein, theoretical simulation and UV-vis spectrum were applied to investigate the synthesis procedure of MIP. The molecular simulation was in marked contrast with the traditional complicated preparation optimization of MIP-SPME coating. The prepared MIP-SPME fiber coating was a mesoporous material with high porosity, the leading cause of better mass transfer of target analytes in complex media. Furthermore, a novel theoretical simulation method of annealing operation was used to obtain the hydrogen bond interaction force for every possible or even dominate action site in the template-monomer system. In addition, compared to the existing approaches of KA determination, this method exhibited ultralow limits of quantification (0.20 and 0.72 mu g L-1); it was successfully used for the selective trace detection of KA in wheat flour and starch. The proposed MIP-SPME approach, as a strategy for the risk assessment of KA, is proven to have great stability, high sensitivity and reproducibility.

Automated summary

An effective method based on MIP-SPME was proposed to assess the risk of KA in food, with theoretical simulation and UV-vis spectrum used to investigate the synthesis procedure of MIP. The prepared MIP-SPME fiber coating was a mesoporous material with high porosity, showing ultralow limits of quantification and successful selective trace detection of KA in wheat flour and starch. The proposed MIP-SPME approach demonstrated great stability, high sensitivity, and reproducibility for the risk assessment of KA.