supported by the Natural Science Foundation of Fujian Province (D0710019);the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (09QZR07)
10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships (QSBR) studies were performe...
supported by the Natural Science Foundation of Fujian Province (D0710019);the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (06QZR09)
With the artificial neural network(ANN) method combined with the multiple linear regression(MLR),based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity...
用量子化学MOPAC-AM1法计算21种多环芳烃(PAHs)的SEDs(steric and electronic descriptors)参数,然后用多元线性回归法建立预测多环芳烃的沸点(BP)和辛醇/水分配系数(logK_(ow))等的QSPR模型,预测BP的模型含3个变量[前线轨道能量差(E_(l...
supported by the Natural Science Foundation of Fujian Province (D0710019);the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (06QZR09)
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 hydro...