Environmental Containment Property Estimation Using OSARs in an Expert System

Abstract

A microcomputer based Property Estimation Program (PEP) and Database (DB), utilizing molecular connectivity indices (MCI)-property and property- property correlations, as well as UNIFAC derived activity coefficients, has been designed to provide both experts and non-experts with a fast, economical method to estimate compound aqueous solubility, octanol/water partition coefficient, vapor pressure, organic carbon normalized soil sorption coefficient, BCF, and Henry's Law constant for use in environmental fate modeling. The user can input the required structural information using either Simplified Molecular Input Line Entry System (SMILES) notation or connection tables generated from two commercially available two-dimensional drawing programs, ChemDraw or ChemIntosh. Estimates of predictor accuracy are provided along with the estimated property values. The development and current status of the PEP-DB program is described. (JS)

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Document Details

Document Type
Technical Report
Publication Date
Sep 14, 1990
Accession Number
ADA229032

Entities

People

  • David K. Stevens
  • Doug Denne
  • Joan E. Mclean
  • R. R. Dupont
  • William J. Doucette

Organizations

  • Utah State University

Tags

Communities of Interest

  • Biomedical

DTIC Thesaurus Topics

  • Air Force
  • Analysis Of Variance
  • Application Software
  • Boiling Point
  • Chemical Compounds
  • Chemical Properties
  • Chemical Synthesis
  • Chemistry
  • Computer Programs
  • Computers
  • Data Science
  • Databases
  • Environmental Pollutants
  • Information Science
  • Organic Compounds
  • Physical Properties
  • Regression Analysis

Readers

  • Agricultural Chemistry/Soil Science
  • Database Systems and Applications
  • Statistical inference.