Application Of Molecular Modeling For Diuron Imprinted Polymers

Diuron is widely used in agriculture fields and has a certain carcinogenic. Therefore, the scientific and effective analysis and monitoring for the residue of diuron in water and food have important scientific value to protect people’s health and living ecological environment.In the study, four different semiempirical algorithms have been applied for energy optimization of template, monomer, and template-monomer complexes of imprinted polymers. For phosmet, estrone, and metolcarb-imprinted polymers, we found that two algorithms were not suitable for calculating the binding energy in template-monomers complex system. For the other algorithms, the obtained optimum molar ratio of template and monomers were consistent with the experimental results. Therefore, two algorithms have been selected and applied for the preparation of enrofloxacin-imprinted polymers. It was verified that an algorithm had certain feasibility in designing the preparation of imprinted polymers. Using the algorithm to predict the best conditions in diuron imprinted system, we obtained the best monomer and the best ratio of temaplate and monomers. Meanwhile in the experiment we obtained the best cnditions which were consistant with the predicting results. The experimental values of the above parameters and pQ as analysis objects, we analyzed their correlations. Correlation analysis of the methods, (logP)3, △ EH-L and molecular weight were correlated. These parameters and pK value as the analysis objects, we analyzed Pearson correlation. The results showed that the values of hydrophobic parameters and the dihedral angle were correlated to the selectivity coefficient. The polymers were used as solid-phase extraction sorbants to detect the residues diuron and competitive from water samples. The recoveries of diuron in lake water and tap water were both between 70% and 95%.In the paper, we established a powerful molecular modeling method, which was used in the optimum conditions of molecular imprinted system. We prepared diuron molecularlu imprinted polymers and combined with solid phase extraction technology for detection of diuron from water samples.