Quantitative structure-biodegradability relationships (QSBRs) using modified autocorrelation method (MAM).

D Zakarya; M Belkhadir; S Fkih-Tetouani

doi:10.1080/10629369308028813

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Quantitative structure-biodegradability relationships (QSBRs) using modified autocorrelation method (MAM).

D Zakarya·M Belkhadir·S Fkih-Tetouani

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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 V0 + 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 V0 + 0.748 log P - 0.316 (log P)2; n = 43, r = 0.906, s = 0.575, F = 91.2).

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Alcohols Benzene Derivatives Biodegradation, Environmental Ketones Linear Models Models, Molecular Structure-Activity Relationship Journal Article

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D Zakarya, M Belkhadir, S Fkih-Tetouani. 1993. Quantitative structure-biodegradability relationships (QSBRs) using modified autocorrelation method (MAM).. https://doi.org/10.1080/10629369308028813

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