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Main Title Structural Features Associated with Degradable and Persistent Chemicals.
Author Niemi, G. J. ; Veith, G. D. ; Regal, R. R. ; Vaishnav, D. D. ;
CORP Author Environmental Research Lab.-Duluth, MN. ;Minnesota Univ.-Duluth. ;Wisconsin Univ.-Superior. Center for Lake Superior Environmental Studies.
Year Published 1987
Report Number EPA/600/3-87/219;
Stock Number PB88-170634
Additional Subjects Toxicology ; Chemical compounds ; Reprints ; Biodegradeable ; Residues ; Biochemical oxygen demand ; Multivariate statistical analysis
Library Call Number Additional Info Location Last
NTIS  PB88-170634 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 15p
A multivariate statistical method and a heuristic method were employed to examine the structural features associated with the persistence of degradation of 287 chemicals tested with the standard biochemical oxygen demand(BOD) procedure. The data base consisted of 196 'degradable' chemicals with a half-life of less than 15 d (e.g., Theoretical BODs (ThOD) > 16%) and 91 'persistent' chemicals with a half-life of more than 15 d. The multivariate statistical analysis consisted of (1) calculating 54 molecular connectivity indices, five physicochemical properties and eight principal components from the molecular connectivity indices, (2) clustering the chemicals on the basis of the principal components and one of the physicochemical properties, K(ow) and (3) discriminating between persistent and degradable chemicals using the molecular connectivity indices and the physicochemical properties as discriminating variables within each cluster. The heuristic approach used the results of the multivariate analyses and the literature on biodegradation to identify a series of structural features associated with degradable and persistent chemicals.