Mesa, Ruddy L.
Villa, Javier E. L.
[1, 2, 3]
Alves Peixoto, Rafaella R.
Morgano, Marcelo A.
Goncalves, Luis Moreira
Sotomayor, Maria D. P. T.
Total Authors: 8
 Natl Univ Engn, Fac Sci, Lab Phys Chem Res, Lima 15333 - Peru
 State Univ Sao Paulo UNESP, Inst Chem, BR-14800060 Araraquara, SP - Brazil
 Inst Food Technol ITAL, BR-13070178 Campinas, SP - Brazil
 Univ Sao Paulo, Inst Chem, BR-05508000 Sao Paulo, SP - Brazil
Total Affiliations: 6
Web of Science Citations:
Methylmercury (MeHg+) is a mercury species that is very toxic for humans, and its monitoring and sorption from environmental samples of water are a public health concern. In this work, a combination of theory and experiment was used to rationally synthesize an ion-imprinted polymer (IIP) with the aim of the extraction of MeHg+ from samples of water. Interactions among MeHg+ and possible reaction components in the pre-polymerization stage were studied by computational simulation using density functional theory. Accordingly, 2-mercaptobenzimidazole (MBI) and 2-mercaptobenzothiazole (MBT), acrylic acid (AA) and ethanol were predicted as excellent sulfhydryl ligands, a functional monomer and porogenic solvent, respectively. Characterization studies by scanning electron microscopy (SEM) and Brunauer-Emmett-Teller (BET) revealed the obtention of porous materials with specific surface areas of 11 m(2) g(-1) (IIP-MBI-AA) and 5.3 m(2) g(-1) (IIP-MBT-AA). Under optimized conditions, the maximum adsorption capacities were 157 mu g g(-1) (for IIP-MBI-AA) and 457 mu g g(-1) (for IIP-MBT-AA). The IIP-MBT-AA was selected for further experiments and application, and the selectivity coefficients were MeHg+/Hg2+ (0.86), MeHg+/Cd2+ (260), MeHg+/Pb2+ (288) and MeHg+/Zn2+ (1510), highlighting the material's high affinity for MeHg+. The IIP was successfully applied to the sorption of MeHg+ in river and tap water samples at environmentally relevant concentrations. (AU)