Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons

Science Direct Working Paper No S1574-0331(04)70458-0

13 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017

See all articles by Matías Tueros

Matías Tueros

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: March 2001

Abstract

Maximum topological distances based indices are used together with standard ones to compute hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and they show to be excellent predictors for the chosen physical-chemistry property. This new alternative seems to be a better way than the usual manner to derive global topological indices for QSPR. Some possible future extensions are pointed out.

Keywords: Detour matrix, Hydrophobicity, Topological indices, Polyaromatic hydrocarbons, QSAR, QSPR theory

Suggested Citation

Tueros, Matías and Castro, Eduardo Alberto and Toropov, Andrey, Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons (March 2001). Science Direct Working Paper No S1574-0331(04)70458-0, Available at SSRN: https://ssrn.com/abstract=2969499

Matías Tueros

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

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