【标题】Estimationof n-Octanol/Water Partition Coefficients (log KOW) ofPolychlorinated Biphenyls by Using Quantum Chemical Descriptors andPartial Least Squares.

【期刊】Journalof Chemistry

【第一作者】张方立

【摘要】Then-octanol/water partition coefficient (log KOW) is a useful parameterfor the assessment of the environmental fate and impact of xenobiotictrace contaminants. Quantitative structure-activity relationship(QSAR) model for log KOW of polychlorinated biphenyls (PCBs) wasanalyzed by using the density functional theory at B3LYP/6-31G(d)level and the partial least squares (PLS) method with an optimizingprocedure. A PLS model with reasonably good coefficient (R2=0.992)and cross-validation test (Q2cum=0.988) values was obtained. All thepredicted values are within the range of ±0.3 log unit from theobserved values. The log KOW values of 7 PCBs in the test setpredicted by the model are very close to those observed, indicatingthat this model has high fitting precision and good predictability.The PLS analysis showed that PCBs with larger electronic spatialextent and lower molecular total energy values tend to be morehydrophobic and lipophilic.

【文章链接】https://www.hindawi.com/journals/jchem/2013/740548/