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Original Articles

Quantitative Structure-Biodegradability Relationships (QSBRs) Using Modified Autocorrelation Method (MAM)

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Pages 21-27 | Accepted 24 Jul 1992, Published online: 24 Sep 2006
 

Abstract

Quantitative structure-biodegradability relationships (QSBRs) were established for a set of various organic compounds using autocorrelation components as molecular descriptors. The molecules were described by their size (van der Waals volume), electronegativity, hydrogen bonding donor and acceptor ability and lipophilicity (log P). In addition to the established models for alcohols, ketones, and aromatics, we have elaborated a model for both alcohols and ketones (5-day BOD = 0.06 V 0 + 1.067 log P - 0.356 (log P)2; n = 29, r = 0.958, s = 0.44, F = 145.6) and another for all the compounds (5-day BOD = 0.065 V 0 + 0.748 log P - 0.316 (log P)2; n = 43, r = 0.906, s = 0.575, F = 91.2).

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