QSER study for half wave potential of some PAHs

摘要

Quantitative structure-electrochemistry relationship (QSER) model has been used to predict half-wave potentials (E_(1/2)) for a set of Polycyclic aromatic hydrocarbons (PAHs) which are widely spread in all environmental compartments. To build all possible QSER models with two descriptors, we have made use of QSARINS software. The optimal model (E_(1/2)= F(LUMO_(PM3), nR10)) was internal and external validated, also its interpretation was carried out according to the definition of descriptors. The leave-more-out, and y-randomization tests indicated that, is robust and have no chance correlation, while external validations showed an excellent predictive power. Our predictive model which meets the five principles recommended by the Organization for Economic Co-operation and Development (OECD) for QSAR validation was also compared to the previous studies performed on the same set of compound.