Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology
Lorentz Jäntschi · 2005
Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r2 = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (r2cv(loo) = 0.9093) and in training and test sets analysis. Modeling the octanol-water partition coefficient of polychlorinated biphenyls by integration of complex structural information provide a stable and performing four-varied model, allowing us to make remarks about relationship between structure of polychlorinated biphenyls and associated octanol-water partition coefficients.