【标题】Estimationof n-octanol/water partition coefficients of polycyclic aromatichydrocarbons by quantum chemical descriptors.
【期刊】CentralEuropean Journal of Chemistry
【第一作者】卢桂宁
【摘要】Quantitativestructure-property relationship (QSPR) modeling is a powerfulapproach for predicting environmental behavior of organic pollutantswith their structure descriptors. This study reports an optimal QSPRmodel for estimating logarithmic n-octanol/waterpartition coefficients (log KOW)of polycyclic aromatic hydrocarbons (PAHs). Quantum chemicaldescriptors computed with density functional theory at B3LYP/6-31G(d)level and partial least squares (PLS) analysis with optimizingprocedure were used for generating QSPR models for log KOWof PAHs. The squared correlation coefficient (R2)of the optimal model was 0.990, and the results of crossvalidationtest (Q2cum=0.976)showed this optimal model had high fitting precision and goodpredictability. The log KOWvalues predicted by the optimal model are very close to thoseobserved. The PLS analysis indicated that PAHs with larger electronicspatial extent and lower total energy values tend to be morehydrophobic and lipophilic.
【文章链接】https://doi.org/10.2478/s11532-008-0010-y