On the Usefulness and Reliability of Existing QSBRs for Risk Assessment and Priority Setting

Abstract The results of a survey of quantitative structure-biodegradability relationships (QSBRs) are presented. The survey was made to evaluate the use of QSBRs for risk assessment and priority setting. It appears that few models can actually be used for legislative purposes. The major reason for this is that many models are either based on biodegradation end-points that are inconvenient for legislative purposes, or are not reproducible, or are based on too few data. It is concluded that single descriptor models cannot accurately predict the biodegradability of a broad range of chemicals. Most of these models therefore apply to narrow subclasses of chemicals only. The development of multiple descriptor models is still rather modest. More generally applicable models are based on molecular fragment contributions to biodegradability. However, for most of these models the chemical domain is uncertain. Despite the fact that none of the models in the survey meet the criteria set for judging a model to be usefu...

[1]  N. Wolfe,et al.  Relationship between properties of a series of anilines and their transformation by bacteria , 1987, Applied and environmental microbiology.

[2]  J Devillers,et al.  Estimating pesticide field half-lives from a backpropagation neural network. , 1993, SAR and QSAR in environmental research.

[3]  M. Alexander,et al.  Nonbiodegradable and other racalcitrant molecules , 1973 .

[4]  J. Devillers,et al.  New Trends in Structure‐Biodegradability Relationships , 1993 .

[5]  J. Struijś,et al.  Standardized biodegradability tests: Extrapolation to aerobic environments , 1995 .

[6]  Structure activity relationships for the prediction of biodegradability of environmental pollutants , 1991 .

[7]  J. Damborský.  A mechanistic approach to deriving quantitative structure-activity relationship models for microbial degradation of organic compounds. , 1996, SAR and QSAR in environmental research.

[8]  Robert S. Boethling,et al.  Application of molecular topology to quantitative structure‐biodegradability relationships , 1986 .

[9]  N. Wolfe,et al.  Correlation of microbial degradation rates with chemical structure , 1980 .

[10]  B. Kowalski,et al.  Partial least-squares regression: a tutorial , 1986 .

[11]  Rakesh Govind,et al.  Development of quantitative structure‐activity relationships for predicting biodegradation kinetics , 1990 .

[12]  H. Knackmuss,et al.  Chemical structure and biodegradability of halogenated aromatic compounds. Substituent effects on 1,2-dioxygenation of catechol. , 1978, The Biochemical journal.

[13]  V. Zitko,et al.  Prediction of biodegradability of organic chemicals by an artificial neural network , 1991 .

[14]  Gerrit Schüürmann,et al.  BACK-PROPAGATION NEURAL NETWORKSRECOGNITION VS. PREDICTION CAPABILITY , 1994 .

[15]  Robert S. Boethling,et al.  Screening-level model for aerobic biodegradability based on a survey of expert knowledge , 1989 .

[16]  Gerald J. Niemi,et al.  Structural features associated with degradable and persistent chemicals , 1987 .

[17]  Robert S. Boethling,et al.  Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data , 1992 .

[18]  H. D. Stensel,et al.  A QSBR development procedure for aromatic xenobiotic degradation by unacclimated bacteria , 1993 .

[19]  N. L. Wolfe,et al.  Microbial Transformation of Esters of Chlorinated Carboxylic Acids , 1984, Applied and environmental microbiology.

[20]  L. Koopal,et al.  Comparison of semianalytical methods to analyze complexation with heterogeneous ligands. , 1992 .

[21]  H. Tabak,et al.  Development of Predictive Structure-Biodegradation Relationship Models with the Use of Respirometrically Generated Biokinetic Data , 1992 .

[22]  C. E. Castro.  Biodehalogenation: The kinetics and rates of the microbial cleavage of carbon‐halogen bonds , 1993 .

[23]  H. Govers,et al.  QSARs and PARs for biodegradation of PCBs. , 1991, The Science of the total environment.

[24]  W. J. G. M. Peijnenburg.  Structure-activity relationships for biodegradation: A critical review , 1994 .

[25]  M. Alexander,et al.  Effect of Chemical Structure on Microbial Degradation of Substituted Benzenes , 1966 .

[26]  J Devillers.  Neural modelling of the biodegradability of benzene derivatives. , 1993, SAR and QSAR in environmental research.

[27]  N. Wolfe,et al.  Structure-Activity Relationships in Microbial Transformation of Phenols , 1982, Applied and environmental microbiology.

[28]  P. Pitter,et al.  Correlation of Microbial Degradation Rates with the Chemical Structure , 1985 .

[29]  W. Meylan,et al.  Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base. , 1991, The Science of the total environment.

[30]  Sujit Banerjee,et al.  Development of a general kinetic model for biodegradation and its application to chlorophenols and related compounds. , 1984, Environmental science & technology.

[31]  H. Govers,et al.  Quantitative structure-activity relationships for biodegradation. , 1990, Ecotoxicology and environmental safety.

[32]  R. Boethling,et al.  Quantitative structure — Biodegradability relationships for alchols, ketones and alicyclic compounds , 1987 .

[33]  Mats Tysklind,et al.  Multivariate QSBR modeling of biodehalogenation half‐lives of halogenated aliphatic hydrocarbons , 1995 .

[34]  W. Klein,et al.  Predictive QSAR models for estimating biodegradation of aromatic compounds. , 1991, The Science of the total environment.

[35]  W. Reineke,et al.  Chemical structure and biodegradability of halogenate aromatic compounds. Substituent effects on 1,2-dioxygenation of benzoic acid. , 1978, Biochimica et biophysica acta.

[36]  Y. Urushigawa,et al.  Chemico-biological interactions in biological purification systems VI. Relation between biodegradation rate constants of di-n-alkyl phthalate esters and their retention times in reverse phase partition chromatography , 1979 .

[37]  Herbert S. Rosenkranz,et al.  Application of the computer‐automated structure evaluation (CASE) program to the study of structure‐biodegradation relationships of miscellaneous chemicals , 1993 .

[38]  Rakesh Govind,et al.  Prediction of biodegradation kinetics using a nonlinear group contribution method , 1993 .

[39]  Robert S. Boethling,et al.  Group contribution method for predicting probability and rate of aerobic biodegradation. , 1994, Environmental science & technology.

[40]  M. Kansy,et al.  Model-based relationship between the microbial transformation rate of organic chemicals and their physicochemical properties , 1989 .

[41]  D Zakarya,et al.  Quantitative structure-biodegradability relationships (QSBRs) using modified autocorrelation method (MAM). , 1993, SAR and QSAR in environmental research.

[42]  J. Parsons,et al.  Influence of membrane permeation on biodegradation kinetics of hydrophobic compounds , 1987 .

[43]  J. Hermens,et al.  Classifying environmental pollutants , 1992 .