Comparation of QSRR models calculated for some 5-substituted-5-phenylhydantoins
2011
Đaković-Sekulić, T., Faculty of Sciences, Novi Sad (Serbia) | Mandić, A., Institute for Food Technology, Novi Sad (Serbia) | Keleman, S., Faculty of Sciences, Novi Sad (Serbia)
In the study, 18 antiepileptic hydantoin analogous were investigated by means of reversed-phase HPLC on C-18 stationary phase. Water based eluents were used; acetonitrile-water and methanol-water in different proportions of solvents. Six multiple linear regression (MLR) models based on calculated molecular descriptors were developed for each mobile phase. Each MLR model contains octanol-water partition coefficient (ALOGP or MLOGP) with positive contribution to the retention. Depending on solvent ratio in the mobile phase additional molecular descriptor(s) included in the model(s) with negative contribution to the relation were: aromatic ratio (ARR), hydrophilic factor (Hy), and/or sum of electrotopological states (Ss). Calculated models were compared in terms of the smallest residual value by recently developed method of ranking based on the sum of ranking differences (SRD).
显示更多 [+] 显示较少 [-]