Quantitative Structure–Retention Relationship Study of Some 5-Substituted-5-Phenylhydantoins

In this study 18 hydantoin derivatives were investigated by means of reversed-phase LC on C-18 stationary phase and methanol–water eluent. Quantitative structure–retention relationship study has been applied in order to understand factors that affect the chromatographic behavior which is closely correlated to the activity (ED50 values). A multiple linear regression procedure was used to model the relationships between molecular descriptors and retention of the hydantoin derivatives. The best quantitative structure–activity relationship (QSAR) models were further validated by a leave-one-out technique as well as by the calculation of statistical parameters for the established theoretical models. High agreement between experimental and predicted data obtained in the validation procedure indicated good quality of the derived QSAR models.