QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS (QSAR) OF TRIMEDLURE ISOMERS

Trimedlure (tert-butyl 4- and 5-chloro-cis- and trans-2-methylcyclohexane-1-carboxylate), a mixture of eight isomers, is used as an attractant for detecting and monitoring the male Mediterranean fruit fly. This paper reports the quantitative structure-activity relationship (QSAR), via CHEM-X, of the eight purified isomers (racemic mixtures) of trimedlure. The relationship between structure and attractiveness is demonstrated by utilizing male medfly field catch on day 0 of the individual isomers vs. several molecular descriptors: volume, surface area, a torsion angle, and an interatomic distance.