Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

被引：15

作者：

Peruzzo, PJ

Marino, DJG

Castro, EA

Toropov, AA

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina

[2] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CIMA, RA-1900 La Plata, Argentina

[3] Vostok Innovat Co, Tashkent 700047, Uzbekistan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 572卷

关键词：

topological descriptor; optimization; correlation weights;

D O I：

10.1016/S0166-1280(01)00559-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new topological descriptor based on the process of optimization of correlation weights of local graph invariants is proposed to calculate pK values of flavylium salts. Comparison with available experimental data shows a quite satisfactory agreement and the present results improve some previous calculations resorting to the employment of several molecular and topological descriptors. Some future developments on this issue are pointed out aiming to the use of these models to propose new potential food dyes. (C) 2001 Elsevier Science BN. All rights reserved.

引用

页码：53 / 60

页数：8

共 43 条

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[33] Using Correlation Weight Optimization of the Local Invariants of Graphs for QSPR Simulation of Crystal Lattice Energy
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[34] A NEW APPROACH FOR DEVISING LOCAL GRAPH INVARIANTS: DERIVED TOPOLOGICAL INDICES WITH LOW DEGENERACY AND GOOD CORRELATION ABILITY
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[35] QSAR study of the toxic action of aliphatic compounds to the bacteria Vibrio fisheri based on correlation weighting of local graph invariants
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[37] CALCULATION OF CATION-TETRAHEDRAL ANION DISTANCES FROM VALUES OF IONIC-RADII IN SOME DOUBLE SALTS
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[40] Adaptive background estimation: Computing a pixel-wise learning rate from local confidence and global correlation values
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