Quantitative Models for the Structure and Photodegradation of Polycyclic Aromatic Hydrocarbons

Based on the quantum chemical descriptors,quantitative structure-property relationship（QSPR） models have been developed to estimate and predict the photodegradation rate constant（logK） of polycyclic aromatic hydrocarbons（PAHs） by use of linear method（multiple linear regression,MLR） and non-linear method（back propagation artificial neural network,BP-ANN）.A BP-ANN with 3-3-1 architecture was generated by using three quantum chemical descriptors appearing in the MLR model.The standard heat of formation（HOF）,the gap of frontier molecular orbital energies（ΔELH） and total energy（TE） were inputs and its output was logK.Leave-One-Out（LOO） Cross-Validated correlation coefficient（R^2CV） of the established MLR and BP-ANN models were 0.6383 and 0.7843,respectively.The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with the root mean square error（RMSE） for training and validation sets to be 0.1071,0.1514 and the squared correlation coefficient（R^2） of 0.9791,0.9897,respectively.In addition,some insights into the molecular structural features affecting the photodegradation of PAHs were also discussed.

Influence of coexisting substances on the photodegradation behaviors of 17α-ethinylestradiol (EE_2) in the UV/H_2O_2 process

The batch photodegradation reactor was used to investigate the influence of the common coexisting substances in wastewater,such as H+,anions (HCO3-,Cl-and NO3-) and organic compounds (methanol and bisphenol A),on the photodegradation behaviors of EE2 in the UV/H2O2 process.The results indicated that the addition of coexisting substances can influence the photodegradation behaviors of EE2 and it also follows the first-order kinetics.The acidic (pH 2-4) and alkaline (pH 10-12) medium benefit the photodegradation of EE2,but the photodegradation rate constant of EE2 keeps almost constant in the pH value of 4-10.The addition of anions,such as HCO3-,Cl-and NO3-,can inhibit the photodegradation of EE2,and the rate constant has a negative linear relationship with the concentration of the anions.However,the reduction degrees vary with the anions kinds,and the inhibition effect of the three anions is in the order of HCO3->NO3->Cl-.Addition of 5 mg/L methanol and bisphenol A can reduce the photodegradation rate constant of EE2by 84.31% and 72%,respectively.By comparison,the retardant effect of methanol is much more evident.In the studied concentrations range,the photodegradation rate constant of EE2 is the unary quadratic function of the organic compounds concentrations.