Quantitative Structure-Biodegradability Relationships (QSBRs) Using Modified Autocorrelation Method (MAM)
作者:
D. Zakarya,
M. Belkhadir,
S. Fkih-tetouani,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1993)
卷期:
Volume 1,
issue 1
页码: 21-27
ISSN:1062-936X
年代: 1993
DOI:10.1080/10629369308028813
出版商: Taylor & Francis Group
关键词: Biodegradation;5-day BOD;quantitative structure-biodegradability relationships;modified autocorrelation method (MAM).
数据来源: Taylor
摘要:
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 (logP). In addition to the established models for alcohols, ketones, and aromatics, we have elaborated a model for both alcohols and ketones (5-day BOD = 0.06V0+ 1.067 logP- 0.356 (logP)2;n= 29,r= 0.958,s= 0.44,F= 145.6) and another for all the compounds (5-day BOD = 0.065V0+ 0.748 logP- 0.316 (logP)2;n= 43,r= 0.906,s= 0.575,F= 91.2).
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