【标题】Modelingand prediction of photolysis half-lives of polycyclic aromatichydrocarbons in aerosols by quantum chemical descriptors.

【期刊】Scienceof the Total Environment

【第一作者】卢桂宁

【摘要】Quantitativestructure-property relationship (QSPR) modeling is a powerfulapproach for predicting environmental fate parameters of organicpollutants with their structure descriptors. This study reports QSPRmodels for photolysis half-lives of polycyclic aromatic hydrocarbons(PAHs) in aerosols. Quantum chemical descriptors computed withdensity functional theory at B3LYP/6-31G(d) level and partial leastsquares (PLS) analysis with optimizing procedure were used forgenerating QSPR models. The correlation coefficient of the optimalmodel was 0.993, and the fitting results showed this optimal modelhad high fitting precision and good predictability. The predictedphotolysis half-lives by the optimal model are very close to thoseobserved. The PLS assistant analysis indicated that PAHs with largeelectronic spatial extent tend to be photolyzed faster, while PAHswith high molecular total energy and small Mulliken atomic charges onthe most negative carbon atom tend to be photolyzed slower inaerosols.

【文章链接】https://doi.org/10.1016/j.scitotenv.2006.08.045