QSPR Models for the Physicochemical Properties of Polychlorinated Naphthalene Congeners
Based on quantitative structureproperty relationship (QSPR) of organic compounds, geometrical optimization and quantum chemical parameter calculations have been performed at the B3LYP/6-31G* level of theory for 75 polychlorinated naphthalenes (PCNs). A number of statistically-based parameters have been obtained. Relationship between the physicochemical properties of polychlorinated naphthalene compounds (n-octanol/air partition coefficient, sub-cooled liquid vapor pressure, water solubility) and the structural descriptors have been established by multiple linear regression (MLR) method. The results show that the molecular volume (Vmc), dipolar moment (μ), and the energy of lowest unoccupied molecular orbital (ELUMO), together with the quantity derived from electrostatic potential () can be well used to express the quantitative structure-property relationships of polychlorinated naphthalene compounds. The models constructed have good robustness and high predictive capability.