QSPR Study on Aqueous Solubility of PCDD/Fs by Three-dimensional Holographic Vector of Atomic Interaction Field

摘要

A quantitative structure property relationship (QSPR) model is established for estimating aqueous solubility (log S_W) of PCDD/Fs. Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures, the correlation between the 3D-HoVAIF descriptors of PCDD/Fs and aqueous solubility (log S_W) was established by partial least square (PLS) regression. The predictive power of the model was validated by leave-one-out cross-validated analysis. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.