Quantitative Structure Retention Relationships of Polychlorinated Dibenzodioxins and Dibenzofurans

Abstract

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 compound's 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.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1991
Accession Number
ADA235928

Entities

People

  • Mark D. Needham

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Anomaly Detection
  • Atomic Charge
  • Change Detection
  • Chemistry
  • Computers
  • Data Science
  • Data Sets
  • Databases
  • Detection
  • Experimental Data
  • Gas Chromatography
  • Information Science
  • Linear Regression Analysis
  • Plastic Explosives
  • Regression Analysis
  • Statistical Analysis
  • Three Dimensional

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  • Computational Modeling and Simulation
  • Organic Chemistry