||Infrared Spectroscopy-Based Property-Reactivity Correlations for Predicting Environmental Fate of Organic Chemicals.
Collette, T. W. ;
||Environmental Protection Agency, Athens, GA.
Organic compounds ;
Property reactivity correlations ;
Structure activity relationships ;
Environmental pollution ;
Water pollution ;
Infrared spectroscopy ;
Fourier transform spectrometers ;
Path of pollutants ;
Reaction kinetics ;
Molecular structure ;
Carboxylic acid esters ;
Fate constants ;
Fate of pollutants ;
||Some EPA libraries have a fiche copy filed under the call number shown.
||A conventional structure-activity relationship (SAR) has been established between the alkaline hydrolysis rate constants (Ksub OH)) of 12 alkyl and aryl formates and acetates and the linear combination of the frequencies of the C=O and C-O infrared (IR) absorbance peaks. The inability of the relationship to predict K(sub OH) values for more structurally diverse carboxylic acid esters led to the development of a prototype of a prediction system that employs multiple linear regression analysis, using points from the Fourier transforms (FTs) of IR spectra. Conventional SARs have also been observed between single IR peak parameters and the microbial degradation rate constants of amides (C=O peak frequencies), 2,4-dichlorophenoxyacetate esters (C--H peak intensities), phenols (O--H peak frequencies), and anilines (N--H stretching peak intensities). These observations indicate the feasibility of extending the FT-based prediction system to microbial degradation when reliable rates are available for additional compounds. (Copyright (c) 1992 SETAC.)
||Pub. in Environmental Toxicology and Chemistry, v11 n7 p981-991 Jul 92.
|NTIS Title Notes
||Reprint: Infrared Spectroscopy-Based Property-Reactivity Correlations for Predicting Environmental Fate of Organic Chemicals.
||PC A03/MF A01