APPLICATION OF A NOVEL MOLECULAR TOPOLOGICAL REPRESENTATION
Shi Qiangqiang · Environmental Chemistry · 2010
A newly developed generalized correlative index(GCI) was used to describe the chemical structure of alkylphenols(APs).After the structural characterization,the descriptors obtained were screened by stepwise multiple regression(SMR).The cumulative multiple correlation coefficient(Rcum),cumulative leave-one-out cross-validated(Qcum) and predicted values versus experimental ones of external samples(Qext) were Rcum = 0.967,Qcum = 0.931 and Qext = 0.944,respectively,which were better than previous report.The result showed that the model had favorable stability and good prediction capabilities and the GCI was applicable to the molecular structural characterization and biological activity prediction.