Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

Audrey A. Toropov; Alla P. Toropova; Ivan Gutman

Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

Audrey A. Toropov, Alla P. Toropova, Ivan Gutman

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen-filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r² = 0.9988, s = 5.8° C, F = 57437 (training set); n = 70, r² = 0.9985, s = 6.7° C, F = 45154 (test set).

Original language	English
Pages (from-to)	503-509
Number of pages	7
Journal	Croatica Chemica Acta
Volume	78
Issue number	4
Publication status	Published - 2005

Keywords

Chemical graph theory
GAO
Graph of atomic orbitals
Molecular graph
Morgan extended connectivity
QSPR models

ASJC Scopus subject areas

Chemistry(all)

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title = "Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals",

abstract = "QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen-filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r2 = 0.9988, s = 5.8° C, F = 57437 (training set); n = 70, r2 = 0.9985, s = 6.7° C, F = 45154 (test set).",

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AU - Toropova, Alla P.

AU - Gutman, Ivan

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N2 - QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen-filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r2 = 0.9988, s = 5.8° C, F = 57437 (training set); n = 70, r2 = 0.9985, s = 6.7° C, F = 45154 (test set).

AB - QSPR models are studied for normal boiling points of alkanes, alkylbenzenes, and polyaromatic hydrocarbons, in terms of optimized correlation weights of local invariants of the hydrogen-filled graphs (HFGs) and of the graphs of atomic orbitals (GAOs). Morgan extended connectivities of the zeroth, first, and second order of the HFGs and GAOs were employed. The best QSPR model obtained is based on optimized correlation weights of the extended connectivity of the first order of the GAO. The statistical characteristics of this model are: n = 70, r2 = 0.9988, s = 5.8° C, F = 57437 (training set); n = 70, r2 = 0.9985, s = 6.7° C, F = 45154 (test set).

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