Chemical Composition and QSRR Analysis of Essential Oil of Algerian Scabiosa Daucoïdes Desf

The present study aimed to investigate, for the first time, the chemical composition of the essential oil from the aerial part of Scabiosa daucoïdes Desf (Caprifoliaceous) by GC-FID and GC-MS methods. The essential oil was extracted using the steam distillation technique. Thirty-eight components were identified, representing 76.49% of the total oil. The main constituents were spathulenol (8.95%), cis-α-copaene-8-ol (7.27%), trans-sesquisabinene hydrate (3.98%), germacrene B and germacrene D-4-ol (3.93%), caryophyllene alcohol (3.08%), and thujopsan-2-α-ol (3.04%). Moreover, a quantitative structure-retention relationship model was developed using multiple linear regression (MLR) after descriptor selection with a genetic algorithm employing variable subset selection (GA-VSS). The model attained demonstrates exceptional predictive ability with a cross-validated R-squared value of 98.36%, cross-validation of 97.47%, and external validation of 96.54%. These findings highlight model's accuracy concerning the retention index prediction and its application for studying essential oils. The molecular descriptors selected by GA-VSS, particularly QXXm, RDF060v, HATS4s, and s3_pathLength, significantly affected retention times.