Detoxification of Military Wastes by Nearcritical and Supercritical Water and QSPR Investigations.
Final rept. 17 Jul 95-16 Jul 98,
FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY
Pagination or Media Count:
The work on the behavior of a series of organophosphorus and organoarsenic compounds in superheated water was completed. Additional work was carried out in the area of aquathermolysis of aliphatic, aromatic, and heterocyclic amino compounds and heteroaromatic nitrogen-containing compounds. The results obtained show potential for the detoxication of military wastes by high-temperature supercritical hydrolysis. The work on the property and activity relationships with structures QSPRQSAR was carried out using our recently developed CODESSA Comprehensive Descriptors for Statistical and Structural Analysis program containing around 1000 descriptors all of which are calculated only from the molecular structure without requiring any experimental data. We applied this approach for developing models for toxicities, vapor pressures, aqueous solubilities, water-air partition coefficients, critical temperatures, organic solvent scales, glass transition temperatures of polymers, refractive index values for polymers and organic compounds, and other properties. The correlation equations obtained can be successfully used to predict all these physicochemical properties.