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Quantitative Structure Retention Relationships of Polychlorinated Dibenzodioxins and Dibenzofurans
Final rept. 23 Aug 1989-30 Apr 1991
ARMY STUDENT DETACHMENT FORT BENJAMIN HARRISON IN
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This thesis describes research involving Quantitative Structure- Retention Relationships QSRR. This research utilizes applied mathematics, multivariate statistics and computational techniques for determining models of retention behavior. The methodology is based upon the fact that there is a relationship between a compounds molecular structure and its chromatographic retention behavior. Linear models are created relating the observed retention data to a set of descriptors which numerically encode structural information. The regression models are validated to ensure their credibility. The first study generated regression equations modeling gas chromatographic retention behavior of polychlorinated dibenzodioxins for non-polar, moderately polar, and polar stationary phases. Extremely accurate predictive models were validated and predictions made where no experimental data existed. The second study involved the complete set of polychlorinated dibenzofurans.
APPROVED FOR PUBLIC RELEASE