QSPR modeling of n-octanol/air partition coefficients and liquid vapor pressures of polychlorinated dibenzo-p-dioxins.
The molecular geometries of 75 polychlorinated dibenzo-p-dioxins (PCDDs) were optimized using B3LYP/6-31G(*) method. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for n-octanol/air partition coefficients (log K(OA)) and subcooled liquid vapor pressure (log P(L)) of PCDDs. The R(2) values of the two models are 0.983 and 0.985 respectively. Their standard deviations of prediction in modeling (SD) are 0.174 and 0.230 respectively. The results of leave-one-out (LOO) cross-validation for training set show that the two models exhibited optimum stability and good predictive power.
College of Chemistry and Chemical Engineering, Xinyang Normal University, Henan, Xinyang 464000, People's Republic of China. zxl6688@163.com
Xiao-Lan
XL
Zeng
Xiu-Lan
XL
Zhang
Yan
Y
Wang
D020003:1-Octanol / Q000737:chemistry*; D000393:Air Pollutants / Q000737:chemistry*; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D055548:Vapor Pressure
D000393:Air Pollutants; D000072317:Polychlorinated Dibenzodioxins; D020003:1-Octanol