Environmental Containment Property Estimation Using QSARs in an Expert System

Abstract

The primary goal of this project was to develop a microcomputer-based decision support system utilizing Quantitative Structure Property Relationships (QSPRs) and Quantitative Property Relationships (QPPRs) to predict the physical/chemical properties of an organic chemical which are necessary to model its environmental fate. The following specific properties were investigated: aqueous solubility (S), octanol/water partition coefficient (Kow), vapor pressure (Pv), organic carbon normalized soil/water partition coefficient (Koc), Henry's Law constant (H), and bioconcentration factor (BCF).

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Document Details

Document Type
Technical Report
Publication Date
Jan 15, 1993
Accession Number
ADA265026

Entities

People

  • Doug Denne
  • Mark Holt
  • William J. Doucette

Tags

Communities of Interest

  • Air Platforms
  • C4I
  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Air Force
  • Analysis Of Variance
  • Aromatic Hydrocarbons
  • Boiling Point
  • Chemical Compounds
  • Chemical Properties
  • Chemistry
  • Computational Science
  • Computer Programming
  • Computers
  • Databases
  • Operating Systems
  • Personal Computers
  • Physical Properties
  • Regression Analysis
  • Three Dimensional
  • Two Dimensional

Readers

  • Agricultural Chemistry/Soil Science
  • Computational Modeling and Simulation