Biodegradation modelling

Boeije GM, Schowanek DR, Vanrilleghem A (2000) Incorporation of biofilm activity in river biodegradation modeling a case study for linear alkylbenzene sulphonate (LAS). Wat Res 34 1479... 

The newest biodegradation models in EPI Suite are BioHCwin and BIOWIN7. BioHCwin is a separate program from BIOWIN and estimates the logarithm of the... 

Gamberger, D., S. Sekusak, Z. Medven, and A. Sabljic, Application of artificial intelligence in biodegradation modelling . In Biodegradability Prediction, W. J. G. M. Peijnenburg and J. Damborsky, Eds., Kluwer Academic, Dordrecht, 1996, pp. 41-50. 

Current generally applicable biodegradation models focus on the estimation of readily and nonreadily biodegradability in screening tests. This is because most experimental data are from such tests (e.g., MITI-I). There are far fewer data that are both quantitative and environmentally relevant (i.e., measured half-lives or rate constants). However, individual transformations and pathways are well documented in the literature. This allows for development of explicitly mechanistic models, making use of established group-contribution approaches, hierarchic rule-based expert systems, and probabilistic evaluation of possible transformation pathways. 

Table 14.3 Performance Statistics of MITI-BIOWIN (Tunkel et al., 2000), the PLS Biodegradability Model (Loonen et al., 1999), and MultiCASE/META (Klopman et al., 1997) as Reported in Rorije et al. (1999) and CATABOL (Dimitrov et al., 2002) Models... 

Okey, R.W. and Stensel, H.D., A QSAR-based biodegradability model a QSBR, Water Res., 30, 2206-2214, 1996. 

Schirmer M, Molson JW, Frind EO, Barker JF (2000) Biodegradation modeling of a dissolved gasoline plume applying independent laboratory and field parameters. J Contam Hydrol 46 339-374... 

Posthumus R, Traas TP, Peijnenburg W, Hulzebos EM. 2005. External validation of EPIWIN biodegradation models. SAR QSAR Environ Res 16 135-148. 

A simple biodegradation model is one in which microorganisms are in contact with water containing a dissolved organic chemical that serves as the energy substrate. Because chemical uptake into a cell is followed by enzymatic transformation, biodegradation and uptake rates are equivalent in this model. It is... 

Okey RW, Stensel HD. A QSAR-based biodegradability model—A QSBR. Water Res 1996 30 2206-14. 

Solute transport with biodegradation modelled as a first-order decay process (simple, lumped-parameter approach),... 

Solute transport with biodegradation modelled as an "instantaneous" biodegradation reaction (approach used by BIOPLUME models). 

One of the more popular group contribution QSDRs is a series of models/ collectively referred to as biodegradability probability program (BIOWIN), which consists of six aerobic biodegradation models [6,7,17] and one anaerobic model which has been recently released [18]. These models are available for free from U.S. EPA as part of the EPl Suite (Table 1). 

It has been demonstrated that, by combining the results of more than one biodegradability model, the probability of the combined prediction is more accurate [22]. This requires that the performance statistics for each individual model are known. 

Gross, R.A., Gu, J.-D., Eberiel, D and McCarthy, S.P., 1995, Laboratory-scale composting test methods to determine polymer biodegradability - Model studies on cellulose acetate. J.M.S. - Pure Appl. Chem. A32,613-628. 

Nowadays, the different branches of research in biodegradation modeling try to overcome the problems encountered with the classical QSBR models. Thus, because it is necessary to use different endpoints for describing the biodegradation process of oiganic chemicals and also because the experimental conditions greatly influence the biodegradation results, attempts have been made to model this property by means of multivariate statistical approaches such as co-inertia analysis. ... 

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