Environmental Containment Property Estimation Using QSARs in an Expert System
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, octanol/water partition coefficients, vapor pressures, organic carbon, normalized soil sorption coefficients, bioconcentration factors, and Henry's 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 model(s), the program automatically suggests the most appropriate regression model based on the structure of the compound.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 15, 1991
- Accession Number
- ADA243728
Entities
People
- Doug J. Denne
- Joan E. Mclean
- Mark S. Holt
- William J. Doucette