Quantitative Structure-Biodegradability Relationships (QSBRs) Using Modified Autocorrelation Method (MAM)
- 1 March 1993
- journal article
- research article
- Published by Informa UK Limited in SAR and QSAR in Environmental Research
- Vol. 1 (1), 21-27
- https://doi.org/10.1080/10629369308028813
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).Keywords
This publication has 4 references indexed in Scilit:
- Comparison of occurrence and rates of chemical biodegradation in natural watersBulletin of Environmental Contamination and Toxicology, 1987
- Prediction of biodegradability for selected organic chemicalsJournal of Industrial Microbiology & Biotechnology, 1987
- Quantitative structure — Biodegradability relationships for alchols, ketones and alicyclic compoundsChemosphere, 1987
- A predictive structure-toxicity model withChemosphere, 1987