QSPR Study Of Organic Pollutants Based On 3D-QSAR And HQSAR

Persistent organic pollutants(POPs),whose distribution ranges more widely,have been a growing threat to humans,plants and animals.It creates a large number of demand that determining physicochemical properties and bioical activity for POPs.However,experimental determination is a hard work because of the complexity of analytical methods,high cost of experiments,large expenditures of time and lack of the standards.Moreover,some POPs which is difficult to obtain pure material are inconvenient experimentally determined.Thus,the method of experimental determination of the indicators of POPs is difficult to implement.Quantitative structure-property/activity relationship(QSPR/QSAR)method,which is able to obtain the predicted values of these properties from the molecular structure,provides a way to solve this problem.Therefore,this paper carried out QSPR / QSAR studies of POPs.In the second and third chapters,The quantitative relationship between the RRT and structure of PBDEs was modeled by using the methods based on holographic QSAR(HQSAR)and 3D-QSAR respectively.Leave-one-out cross validation and external validation were carried out to assess the prediction ability of the developed models.All the developed modell can be used to predict the RRT of PBDEs.Furthermore,The color map obtained by the 3D-QSAR method And the contribution map of the developed HQSAR model can graphically illustrate the influence of molecular structure on the RRT of the investigated PBDEs.In the fourth and fifth chapters,The quantitative relationship between the S_w and structure of PCDD/Fs was modeled by using the methods based on holographic QSAR(HQSAR)and 3D-QSAR respectively.Leave-one-out cross validation and external validation were carried out to assess the prediction ability of the developed models.All the developed modell can be used to predict the S_w of PCDD/Fs.Furthermore,The color map obtained by the 3D-QSAR method And the contribution map of the developed HQSAR model can graphically illustrate the influence of molecular structure on the RRT of the investigated PCDD/Fs.In the sixth chapter,the application of 3D-QSAR method and HQSAR method in the study of the structure-activity relationship of persistent organic pollutants was evaluated by horizontal evaluation,and the advantages and disadvantages of the model were analyzed.