External Factor Variable Connectivity Index

A new variable index, external factor variable connectivity index (EFVCI), is proposed, in which the atomic attribute is divided into two parts. The innate part is denoted as outer-shell electrons and external part or perturbation by other atoms is represented as summation, multiplied by a variable x, of squared reciprocal matrix of i row (corresponds to atom A(i)). The division of atomic attribute in EFVCI is interpreted by using topological structure. In the correlation of boiling point of 149 acyclic alkanes, the optimal values will approach to a constant at -0.29 by using the zero to higher order indices of the same series. The new index, with high regression quality (R = 0.9986, s = 2.26, and F = 7088.4), is compared favorably with variable connectivity index and molecular connectivity index.

[1]  Subhash C. Basak,et al.  On characterization of physical properties of amino acids , 2000 .

[2]  Milan Randic,et al.  On Use of the Variable Connectivity Index 1f in QSAR: Toxicity of Aliphatic Ethers , 2001, J. Chem. Inf. Comput. Sci..

[3]  Danail Bonchev,et al.  Iterative procedure for the generalized graph center in polycyclic graphs , 1989, J. Chem. Inf. Comput. Sci..

[4]  M. Randic Characterization of molecular branching , 1975 .

[5]  Lemont B. Kier,et al.  The electrotopological state: structure information at the atomic level for molecular graphs , 1991, J. Chem. Inf. Comput. Sci..

[6]  Milan Randic,et al.  The Variable Connectivity Index 1f versus the Traditional Molecular Descriptors: A Comparative Study of 1f Against Descriptors of CODESSA , 2001, J. Chem. Inf. Comput. Sci..

[7]  Milan Randic,et al.  Optimal Molecular Descriptors Based on Weighted Path Numbers , 1999, J. Chem. Inf. Comput. Sci..

[8]  Milan Randic,et al.  The Variable Molecular Descriptors Based on Distance Related Matrices , 2001, J. Chem. Inf. Comput. Sci..

[9]  Danail Bonchev,et al.  The concept for the centre of a chemical structure and its applications , 1989 .

[10]  Milan Randic,et al.  On Interpretation of Well-Known Topological Indices , 2001, J. Chem. Inf. Comput. Sci..

[11]  Milan Randic,et al.  Variable Connectivity Index for Cycle-Containing Structures , 2001, J. Chem. Inf. Comput. Sci..

[12]  M. Randic On computation of optimal parameters for multivariate analysis of structure‐property relationship , 1991 .

[13]  Jeffrey K. Nagle,et al.  Atomic polarizability and electronegativity , 1990 .

[14]  Milan Randić,et al.  High quality structure–property regressions. Boiling points of smaller alkanes , 2000 .

[15]  L B Kier,et al.  General definition of valence delta-values for molecular connectivity. , 1983, Journal of pharmaceutical sciences.

[16]  M. Randic Novel graph theoretical approach to heteroatoms in quantitative structure—activity relationships , 1991 .

[17]  Milan Randic,et al.  On Structural Interpretation of Several Distance Related Topological Indices , 2001, J. Chem. Inf. Comput. Sci..

[18]  S C Basak,et al.  Multiple Regression Analysis with Optimal Molecular Descriptors , 2000, SAR and QSAR in environmental research.

[19]  Ovidiu Ivanciuc,et al.  Design of Topological Indices. Part 10.1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules , 1998, J. Chem. Inf. Comput. Sci..

[20]  Gerta Rücker,et al.  On Topological Indices, Boiling Points, and Cycloalkanes , 1999, J. Chem. Inf. Comput. Sci..