Accession Number : ADA265026


Title :   Environmental Containment Property Estimation Using QSARs in an Expert System


Descriptive Note : Final rept. 15 Aug 1991-15 Aug 1992


Corporate Author : UTAH WATER RESEARCH LAB LOGAN


Personal Author(s) : Doucette, William J ; Holt, Mark ; Denne, Doug


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a265026.pdf


Report Date : 15 Jan 1993


Pagination or Media Count : 120


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


Descriptors :   *MATHEMATICAL MODELS , *ORGANIC COMPOUNDS , *DECISION SUPPORT SYSTEMS , DATA BASES , ALGORITHMS , SYSTEMS ENGINEERING , PREDICTIONS , MOLECULAR STRUCTURE , SOLUBILITY , VAPOR PRESSURE , MICROCOMPUTERS , CHEMICAL PROPERTIES , PHYSICAL PROPERTIES , ESTIMATES , CORRELATION , COEFFICIENTS


Subject Categories : Organic Chemistry
      Operations Research
      Computer Systems


Distribution Statement : APPROVED FOR PUBLIC RELEASE