Environmental Containment Property Estimation Using QSARs in an Expert System.

摘要

The primary goal of this project was to develop a microcomputer-based decision support system utilizing Quantitative Structure Property Relationships (QSPRs) and Quantitative Property 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).