Accession Number:

ADA243728

Title:

Environmental Containment Property Estimation Using QSARs in an Expert System

Descriptive Note:

Annual rept. 15 Sep 1990-15 Oct 1991

Corporate Author:

UTAH WATER RESEARCH LAB LOGAN

Report Date:

1991-10-15

Pagination or Media Count:

41.0

Abstract:

A microcomputer program utilizing molecular connectivity indices MCI property, total molecular surface area TSA property and property- property correlations and UNIFAC derived activity coefficients, is being developed to provide a fast, economical method to estimate aqueous solubility, octanolwater partition coefficients, vapor pressures, organic carbon, normalized soil sorption coefficients, bioconcentration factors, and Henrys Law constants for use in environmental fate modeling. The structural information for the MCI and UNIFAC models can be input using Simplified Molecular Input Line Entry System SMILES notation or connection tables generated from a commercially available two dimensional drawing program. The TSA module accepts 3-D cartesian coordinates entered manually or directly reads coordinate files generated by molecular modeling software. In the MCI, TSA, and Property Property modules, the user can select from either universal or class specific regression models for each property. To aid the user in choosing the most appropriate regression models, the program automatically suggests the most appropriate regression model based on the structure of the compound.

Subject Categories:

  • Operations Research
  • Environmental Health and Safety

Distribution Statement:

APPROVED FOR PUBLIC RELEASE