Prediction of migration behaviour of flavonoids in capillary zone electrophoresis by means of topological indices

Topological indices of 13 flavonoids were calculated to represent the molecular structures. The electrophoretic mobilities (mu(e)) of the flavonoids were obtained to represent the migration in capillary zone electrophoresis (CZE). Then multiple linear regression techniques were used to establish the models for predicting the mobilities by means of the topological indices. 23 models of two-indices were generated with similar statistical results (R greater than or equal to 0.93, n=13, relative standard error less than or equal to 10%). Each model developed was based on a molecular connectivity index ((m) chi(t)(nu)) and the other electrotopological state index (S(i)). The (m)X(t)(nu) and S(i) involved in models can reasonably explain the mu(e). Thus, the results demonstrate that (m)X(t)(nu) and S(i) can successfully be used to develop models of structure-mobility of flavonoids in CZE. The structural factors affecting observed and predicted mu(e) were discussed. (C) 1998 Elsevier Science B.V.