A QSAR-based biodegradability model—A QSBR

A dynamic artificial neural network model for forecasting nonlinear processes

“…However, evaluating and assessing biodegradability experimentally often requires a long time and can delay integration of a compound into products. Researchers, therefore, have used various modeling approaches to predict a compound's biodegradability (Boethling et al, 1994;Klopman & Tu, 1997;Okey & Stensel, 1996). Haus, Boissel, and Junter (2003) conducted a study to investigate the relationship between the biodegradability values of mineral base oil and its overall chemical and physical composition and properties.…”

The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors

“…In particular, a general QSBR with n = 124 and R 2 = 0.73 was developed for the prediction of biodegradation rate by acclimated activated sludge and involved 12 variables: 3 molecular connectivity indices, 2 "dummy" variables indicating the presence or absence of certain structural features and just 7 group variables [122].…”

Predicting Biological Removal of Contaminants in Wastewater Treatment: QSBR Modeling

“…Because of large mass loadings of diverse emerging contaminants entering surface waters though WWTPs, understanding the fate and behavior of these chemicals during typical wastewater treatment processes has become a key research focus. Such a step is the focus of numerous analytical, kinetic, mechanistic and modeling studies (Kolpin, 2002;Johnson, 2001;Joss, 2006;Okey, 1996); it is also the focus of this thesis.…”

“…Several existing "quantitative structure-biodegradability relationships" (QSBRs) have attempted to predict the biodegradability of OWCs based on their molecular characteristics (Okey and Stensel, 1996;Papa et al, 2007;Yang et al 2006;Hongwei et al, 2006;Hao et al, 2009). These models are one subset of more general "quantitative structure-activity relationships" (QSARs), which are used to predict a wide variety of chemical behaviors based on known molecular properties.…”

“…These molecular descriptors were chosen from a large group of descriptors that had been previously used in QSBR studies (Okey and Stensel, 1996;Papa et al, 2007;Yang et al, 2006;Hao et al, 2009). Descriptors that had been shown to be best correlated with k b rate constants in previous studies were selected for use in this study.…”