Chemometric model for predicting retention indices of constituents of essential oils

► QSRR model was built for predicting retention indices of essential oils. ► The model present high internal and external prediction power. ► The study meets five principles recommended by OECD for validation of QSRR model. ► The model can effectively predict retention indices of the essential oils. Quantitative structure–retention relationships (QSRRs) model was developed for predicting the gas chromatography retention indices of 169 constituents of essential oils. The ordered predictors selection algorithm was used to select three descriptors (one constitutional index and two edge adjacency indices) from 4885 descriptors. The final QSRR model (model M3) with three descriptors was internal and external validated. The leave-one-out cross-validation, leave-many-out cross-validation, bootstrapping, and y-randomization test indicated the final model is robust and have no chance correlation. The external validations indicated that the model M3 showed a good predictive power. The mechanistic interpretation of QSRR model was carried out according to the definition of descriptors. The results show that the larger molecular weight, the greater the values of retention indices. More compact structures have stronger intermolecular interactions between the components of essential oils and the capillary column. Therefore, the result meets the five principles recommended by the Organization for Economic Co-operation and Development (OECD) for validation of QSRR model, and it is expected the model can effectively predict retention indices of the essential oils.