Maximum topological distance-based indices as molecular descriptors for QSPR. 3 - Calculation of the hydrophobicity of polyaromatic hydrocarbons
Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.
hydrophobicity polyaromatic hydrocarbons detour matrix topological inidces qsar/qspr theory