有机化合物的陆地和水生环境毒性的计算机预测研究(英文)

有机化合物的陆地和水生环境毒性的计算机预测研究(英文)Study of Computer Prediction on the Ecotoxicity of Organic Compounds in T

有机化合物的陆地和水生环境毒性的计算机预测研究 () 英文 StudyofComputerPredictionontheEcotoxicityofOrganic CompoundsinTerrestrialandAquaticEnvironments Introduction Organiccompoundsarewidelyusedinvariousindustries suchasagriculture,pharmaceuticals,andelectronics,leadingto theirwidespreadpresenceintheenvironment.Thesecompounds canentertheterrestrialandaquaticecosystemsthroughdifferent pathways,includingindustrialdischarges,agriculturalrunoff,and sewagetreatmentplants,amongothers.Thereleaseoforganic compoundsintotheenvironmenthasraisedconcernsregarding theirpotentialadverseeffectsonbothhumanhealthand ecosystems.Toaddresstheseconcerns,numerousstudieshave beenconductedtoevaluatetheenvironmentaltoxicityoforganic compounds. Traditionally,theevaluationofacompound'stoxicityhas beencarriedoutthroughlaboratoryassays,whicharecostly, time-consuming,andrequiretheuseofliveanimals.Recently, computer-basedmethodshaveemergedasapromising alternativetoexperimentalapproaches.Computermodelscanbe usedtopredictthetoxicityofcompoundsbasedontheirchemical propertiesandstructureandcanhelpreducetheuseoflive animalsintoxicologicalstudies.Inthispaper,wewillreviewrecent studiesthatusedcomputermodelstopredicttheecotoxicityof organiccompoundsinterrestrialandaquaticenvironments. TerrestrialEnvironment Thetoxicityoforganiccompoundsintheterrestrial environmentisasignificantconcern,asthesecompoundscan accumulateinsoilandcontaminategroundwater.Several computermodelshavebeendevelopedtopredictthetoxicityof organiccompoundsinthesoil,includingtheToxicityEstimation SoftwareTool(TEST)andthePesticidePropertiesDatabase (PPDB).Thesemodelsuseacombinationofphysicochemical, structural,andenvironmentaldatatoestimateacompound's toxicity.