Articulo
Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
Registro en:
issn:1610-2940
issn:0948-5023
Autor
Tueros, Matías Jorge
Castro, Eduardo Alberto
Toropov, Andrey A.
Institución
Resumen
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. Centro de Química Inorgánica