CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
QSPR analysis for the retention index of flavors and fragrances on a OV-101 column
CRISTIAN ROJAS; PABLO R. DUCHOWICZ; PIERCOSIMO TRIPALDI; REINALDO PIS DIEZ
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
ELSEVIER SCIENCE BV
Lugar: Amsterdam; Año: 2015 vol. 140 p. 126 - 126
A predictive quantitative structure?property relationships (QSPR) is developed for modeling the retention indexmeasured on the OV-101 glass capillary gas chromatography column, in a set of 1208 flavor and fragrance com-pounds. The 4885 molecular descriptors are calculated using the Dragon software and then are simultaneouslyanalyzed through multivariable linear regression analysis using the replacement method (RM) variable subsetselection technique. We proceed in three steps, the first one by considering all descriptor blocks, the secondone by excluding conformational descriptors blocks, and the last one by analyzing only 3D-descriptors families.The models are properly validated through an external test set of compounds. Cross-validation methods such asleave-one-out and leave-more-out are applied, together with Y-randomization and applicability domain analysis.The results clearly suggest that 3D-descriptors do not offer relevant information for modeling the retentionindex, while a topological index such as the solvation connectivity index of first order has a high relevance forthis purpose.