Accession Number:

ADA229032

Title:

Environmental Containment Property Estimation Using OSARs in an Expert System

Descriptive Note:

Annual rept. 15 Aug 1989-15 Aug 1990

Corporate Author:

UTAH STATE UNIV LOGAN

Report Date:

1990-09-14

Pagination or Media Count:

72.0

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, octanolwater partition coefficient, vapor pressure, organic carbon normalized soil sorption coefficient, BCF, and Henrys 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

Subject Categories:

  • Computer Programming and Software

Distribution Statement:

APPROVED FOR PUBLIC RELEASE