Molecular catchers for pharmacologically active substances in wastewaters, a theoretical study

摘要

Abasicandpressingneedinthetreatmentofresidualwastewatersforurbanandruralcentersistheremovalofpharmacologicalactiveresiduesfromthem,theseresidesareoriginatedinawidearrayofdomestic,agriculturalandindustrialsourcesandcan'tberemovedintheresidualwaterstreatmentplantsbyconventionalmethods,theresultistheincorporationofthemintotheecosystemalteringthephysiologyandbehavioroflivingorganisms.Amongthemostactivepharmacologicalsubstancesfoundinveryhighconcentrationinresidualwatersisparacetamol,ananalgesicofverywideexcessiveuseduetoitseaseofaccessandlowcost[1].Nopharmacologicalsubstanceisentirelyabsorbedbythehumanorganismandthereforeawidefamilyofmolecularresiduesisexcretedbytheurinarytract.InthisworkwehaveusedtheAM1(AustinModel1),PM3(ParametricMethod3)andZINDO/CIsemiempiricalmethods,fromtheNDO(NeglectDifferentialOverlap)family[2]tostudyandobservethestructural,electronicandopticalcharacteristicsofparacetamolwhileimmersedindifferentbasicandacidicaqueousenvironments,eitheraloneorinteractingwithlignosulphonates.Wehavepreviouslyfoundthatlignosulphonates,aligninderivativesofwideindustrialapplications,canbeengineeredasabindingandflocculantagentandactsasmolecularcatchersthereforeshowingthepotentialtobeusedasameantofilterandeliminatemolecularresiduesfromtheresidualwaters[3]...