Impersonality of the connectivity index and recomposition of topological indices according to different properties.
The connectivity index chi can be regarded as the sum of bond contributions. In this article, boiling point (bp)-oriented contributions for each kind of bond are obtained by decomposing the connectivity indices into ten connectivity character bases and then doing a linear regression between bps and the bases. From the comparison of bp-oriented contributions with the contributions assigned by chi, it can be found that they are very similar in percentage, i.e. the relative importance of each particular kind of bond is nearly the same in the two forms of combinations (one is obtained from the regression with boiling point, and the other is decided by the constructor of the chi index). This coincidence shows an impersonality of chi on bond weighting and may provide us another interpretation of the efficiency of the connectivity index on many quantitative structure-activity/property relationship (QSAR or QSPR) results. However, we also found that chi's weighting formula may not be appropriate for some other properties. In fact, there is no universal weighting formula appropriate for all properties/activities. Recomposition of some topological indices by adjusting the weights upon character bases according to different properties/activities is suggested. This idea of recomposition is applied to the first Zagreb group index M(1) and a large improvement has been achieved.
Peng
Xiao-Ling
XL
College of Mathematics, Sichuan University, Chengdu, 610064, PR China.
Fang
Kai-Tai
KT
Hu
Qian-Nan
QN
Liang
Yi-Zeng
YZ
D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D044366:Transition Temperature