QSPR versus fragment-based methods to predict octanol-air partition coefficients: Revisiting a recent comparison of both approaches

The octanol-air partition coefficient (KOA) is useful to assess the fate of organic chemicals in the environment. Very recently, an interesting comparison of current methods to predict this property (Chemosphere 148 (2016) 118–125) highlighted a newly introduced Quantitative Structure−Property Relationship (QSPR), as a group-contribution (GC) method and a quantum chemical solvation model were reported to yield significantly less accurate results. Based on the observation that the so-called GC method investigated in this earlier study was inconsistent with the temperature dependence of KOA, the previously recommended QSPR is presently compared to the geometrical fragment (GF) additivity scheme. In addition to providing some improvement in terms of accuracy, this fragment-based procedure exhibits many advantages in terms of simplicity, interpretability, applicability and availability.