Computer-assisted design and synthesis of molecularly imprinted polymers for the simultaneous determination of six carbamate pesticides from environmental water

The computer-assisted design and synthesis of molecularly imprinted polymers for the simultaneous capture of six carbamate pesticides from environmental water are reported in this work. The quantum mechanical computational approach was employed to design the molecularly imprinted polymers with carbofuran as template. The interaction energies between the template molecule and different functional monomers in various solvents were calculated to assist in the selection of the functional monomer and porogen. The optimised molecularly imprinted polymer was subsequently used as a class-selective sorbent in solid-phase extraction for pre-concentration and determination of carbamates from environmental water. The parameters influencing the extraction efficiency of the molecularly imprinted solid-phase extraction procedure were systematically investigated to facilitate the class-selective extraction. For the proposed method, linearity was observed over the range of 2-500 ng/mL with the correlation coefficient ranging from 0.9760 to 1.000. The limits of detection ranged from 0.2 to 1.2 ng/mL, and the limit of quantification was 4 ng/mL. These results confirm that computer-assisted design is an effective evaluation tool for molecularly imprinted polymers synthesis, and that molecularly imprinted solid-phase extraction can be applied to the simultaneous analysis of carbamates in environmental water.