QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

摘要

Usually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r~2=0.9807, s=0.677, F=2636 (training set); n=26, r~2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed.