【标题】Estimationof soil sorption coefficients of polycyclic aromatic hydrocarbons byquantum chemical descriptors.

【期刊】Journalof Theoretical and Computational 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 soil sorption coefficients (log KOC)of polycyclic aromatic hydrocarbons (PAHs). Quantum chemicaldescriptors computed using density functional theory at theB3LYP/6-31G(d) level and partial least squares (PLS) analysis with anoptimizing procedure were used to generate QSPR models for log KOC ofPAHs. The correlation coefficient of the optimal model was 0.993, andthe results of a cross-validation test () showed this optimal modelhad high fitting precision and good predicting ability. The log KOCvalues predicted by the optimal model are very close to thoseobserved. The PLS analysis indicated that PAHs with larger electronicspatial extent tend to more easily adsorb and accumulate in soils andsediments, whereas those with higher molecular total energy andlarger energy gap between the lowest unoccupied and the highestoccupied molecular orbital adsorb and accumulate in soils andsediments less readily.

【文章链接】https://doi.org/10.1142/S0219633608003599