【标题】Estimationof water solubility of polycyclic aromatic hydrocarbons using quantumchemical descriptors and partial least squares.

【期刊】QSAR& Combinatorial Science

【第一作者】卢桂宁

【摘要】QuantitativeStructure-Property Relationship (QSPR) modeling is a powerfulapproach for predicting the properties of environmental organicpollutants from their structure descriptors. In this study, QSPRmodels were established for estimating the water solubility ofPolycyclic Aromatic Hydrocarbons (PAHs). Quantum chemical descriptorscomputed with density functional theory at the B3LYP/6-31G(d) leveland Partial Least Squares (PLS) analysis with an optimizing procedurewere used to generate QSPR models for the logarithm of the watersolubility of PAHs. Two optimized models with high correlationcoefficients (R-2=0.966 and 0.970) were obtained for estimatinglogarithmic mass and molar concentration of water solubility,respectively. The internal statistics results of a cross-validationtest (Q(cum)(2) =0.928 and 0.937, respectively) showed both themodels had high precision and good prediction capability. Thelogarithmic water solubility values predicted by the models are closeto those observed. The PLS analysis indicated that PAHs with largerelectronic spatial extent and lower total energy values tend to beless soluble.

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