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有机污染物生物富集QSAR研究.docx

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有机污染物生物富集QSAR研究 Abstract Withtheincreasinguseoforganicpollutants,thereisagrowingconcernabouttheireffectsontheenvironmentandhumanhealth.Biotacanaccumulateorganicpollutantsandposepotentialriskstotheecosystem.Inordertoassessthepotentialenvironmentalimpactoforganicpollutants,quantitativestructure-activityrelationships(QSAR)havebeenwidelyused.ThispaperprovidesanoverviewofQSARstudiesonthebioaccumulationoforganicpollutantsinbiota.Thecurrentstateofresearch,challenges,andfutureprospectsarediscussed. Introduction Organicpollutantsposeasignificantthreattotheenvironmentandhumanhealth.Biotacanaccumulateorganicpollutantsandleadtoseriousecologicalandpublichealthissues.Thebioaccumulationoforganicpollutantsinbiotahasbecomeaconcernofenvironmentalscientists,andthedevelopmentofefficientmethodsforpredictingbioaccumulationisnecessarytominimizetheriskoforganicpollutants.QSARisapowerfultoolformodelingenvironmentalprocesses,includingbioaccumulation,andhasattractedincreasingattentioninrecentyears. QSARofOrganicPollutants QSARmodelsaremathematicalmodelsthatrelatethechemicalstructuresofsubstancestotheirphysical,chemical,orbiologicalproperties.QSARmodelscanbeusedtopredicttheenvironmentalfateandbehaviorofpollutants,aswellastheireffectsontheenvironmentandhumanhealth.ThedevelopmentandapplicationofQSARmodelsfororganicpollutantshavebeenextensivelystudied.SeveralQSARmodelshavebeendevelopedforpredictingthebioaccumulationpotentialoforganicpollutantsinaquaticbiota.Thesemodelsinclude: 1)Lipophilicity-basedQSARmodels:Lipophilicityisanimportantfactorinfluencingbioaccumulation.Lipophilicity-basedQSARmodelscanpredictbioaccumulationoforganicpollutantsinbiotabasedontheoctanol-waterpartitioncoefficient(Kow)orlogoctanol-waterpartitioncoefficient(logKow)ofthecompounds. 2)Molecularsize-basedQSARmodels:Themolecularsizeoforganicpollutantscandeterminethebioaccumulationpotential.QSARmodelsbasedonthemolecularsizeparametersoforganicpollutants,suchasthemolecularweight,molecularvolume,andsurfacearea,havebeendeveloped. 3)S