External validation of EPIWIN biodegradation models

SAR and QSAR in Environmental Research

Volumn 16, Issue 1-2, 2005, Pages 135-148

  Posthumus, R ^a   Traas, T P ^a   Peijnenburg, W J G M ^a   Hulzebos, E M ^a  

^a NATIONAL INSTITUTE FOR PUBLIC HEALTH AND THE ENVIRONMENT   (Netherlands)

Author keywords

BIODEG; Biodegradation; BIOWIN; Fragment based; QSAR; Validation

Indexed keywords

BIODEGRADABILITY; COMPUTATIONAL CHEMISTRY;

AEROBIC BIODEGRADATION; BIODEG; BIODEGRADATION MODELING; BIOWIN; EXPERT SURVEY; FRAGMENT-BASED; NON LINEAR; PERFORMANCE; QSAR; VALIDATION;

BIODEGRADATION;

EID: 18244371967     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360412331319899     Document Type: Conference Paper

References (25)

1. European Commission (2003) "Proposal for a regulation of the European parliament and of the Council, Concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency and amending Directive 1999/45/EC and Regulation (EC) on Persistent Organic Pollutants", Report COM (2003) 644 final, 29 October 2003. Commission of the European Communities, Brussels, Belgium.
2. OECD, Harmonised Integrated Classification System for human health and environmental hazards of chemical substances and mixtures (2001) [http://www.oecd.org.ehs/].
3. US EPA, Estimation Program Interface for Windows (2000). [http://www.epa.gov/oppt/exposure/docs/episuited1.htm].
4. EC Council Directive 92/32/EEC of 30 April amending for the seventh time Directive 67/548/EEC on the approximation of the laws, regulations and administrative provisions relating to the classification, packaging and labelling of dangerous substances. Off. J. Eur. Comm., L154
5. Environmental Fate DataBase BIODEG. Syracuse Research Corporation. [http://www.syrres.com/esc/efdb.htm]
6. OECD (1993) Guideline for testing of chemicals-ready biodegradability. No 301 C: Modified MITI (I) test (Organisation for Economic Cooperation and Development, Paris, France).
7. Howard, P.H., Boethling, R.S., Stitteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A. and Larosche, M.E. (1992) "Predictive model for aerobic biodegradability developed from e file of evaluated biodegradation data", Environ. Toxicol. Chem. 11, 593-603.
8. Langenberg, J.H., Peijnenburg, W.J.G.M. and Rorije, E. (1996) "On the usefulness and reliabiltity of existing QSBRs for risk assessment and priority setting", SAR QSAR Environ. Res. 5, 1-16.
9. Rorije, E., Loonen, H., MUller, M., Klopman, G. and Peijnenburg, W.J.G.M. (1999) "Evaluation and application of models for the prediction of ready biodegradability in the MITI-test", Chemosphere 38, 1409-1417.
10. Tunkel, J., Howard, PH., Boethling, R.S., Stiteler, W. and Loonen, H. (2000) "Predicting ready biodegradabilily in the Japanese Ministry of International Trade and Industry test", Environ. Toxicol. Chem. 19, 2478-2485.
11. Boethling, R.S., Lynch, D.G., Jaworska, J.S., Tunkel, J.T., Thom, G.C. and Webb, S. (2004) "Using BIOWIN, Bayes, and batteries to predict ready biodegradability", Environ. Toxicol. Chem. 23, 911-920.
12. TGD, Technical Guidance Document in support of Commission Directive 93/67/EEC on risk assessment for new notified substances and Commission Regulation (EC) no. 1488/94 on risk assessment for existing substances and Directive 98/8/EC of the European Parliament and of the Council concerning the placing of biocidal products on the market, Part 3. European Chemicals Bureau, Ispra, Italy 2003.
13. Boethling, R.S., Howard, P.H., Meylan, W., Stiteler, W., Beauman, J. and Tirado, N. (1994) "Group contribution method for predicting probability and rate of aerobic biodegradation", Environ. Sci. Technol. 28, 459-465.
14. Howard, P.H., Hueber, A.E., Mulesky, B.C., Crisman, J.S., Meylan, W., Crosbie, E., Gray, D.A., Sage, G.W., Howard, K.P., LaaMacchia, A., Boethling, R.S. and Roast, R. (1986) "BIOLOG, BIODEG and FATE/EXPOS: New files on microbial degradation and toxicity as well as environmental fate/exposure of chemicals", Environ. Toxicol. Chem. 5, 977-988.
15. Howard, P.H., Hueber, A.E. and Boethling, R.S. (1987) "Biodegradation data evaluation for structure/biodegradability relations", Environ. Toxicol. Chem. 6, 1-10.
16. Boethling, R.S., Gregg, B., Frederick, R., Gabel, N.W., Campbell, S.E. and Sabljic, A. (1989) "Expert systems survey on biodegradation of xenobiotic chemicals", Ecotoxicol. Environ. Saf. 18, 252-267.
17. Boethling, R.S. and Sabljic, A. (1989) "Screening-level model for aerobic biodegradability based on a survey of expert knowledge", Environ. Sci. Technol. 23, 672-679.
18. OECD (1993) Guideline for testing of chemicals-ready biodegradability. No.301: Modified MITI(I) test (Organisation for Economic Cooperation and Development, Paris, France).
19. Weininger, D. (1988) "SMILES, a Chemical Language and Information System. 1 Introduction to methodology and encoding rules", J. Chem. Inf. Comput. Sci. 28, 31-36.
20. European Centre for Ecotoxicology and Toxicology of Chemicals (ECETOC) (2003) "(Q)SARs: Evaluation of the commercially available software for human health and environmental endpoints with respect to chemical management applications", Technical Report 89 Brussels, September.
21. Degner, P., Müller, M., Nenzda, M. and Klein, W. (1993) "Structure-activity relationships for biodegradation", OECD Environment Monographs 68, 103.
22. Loonen, H., Lindgren, F., Hansen, B., Karcher, W., Niemelä, J., Hiromatsu, K., Takatsuki, M., Peijnenburg, W., Rorije, E. and Struys, J. (1999) "Prediction of biodegradability from chemical structure: modeling of ready biodegradation test data", Environ. Toxicol. Chem. 18, 1763-1768.
23. Klopman, G.D.M., Balthasar, H. and Rosenkranz, H.S. (1993) "Application of the computer-automated structure evaluation (CASE) program to study of structure-biodegradation relationships of miscellaneous chemicals", Environ. Toxicol. Chem. 12, 231-240.
24. Klopman, G.D.M., Zangh, Z., Balthasar, H. and Rosenkranz, H.S. (1995) "Computer-automated predictions of aerobic biodegradation of chemicals", Environ. Toxicol. Chem. 14, 395-403.
25. Boethling, R.S., Lynch, D.G. and Thom, G.C. (2003) "Predicting ready biodegradability of Premanufacture Notic Chemicals", Environ. Toxicol. Chem. 22, 837-844.