In silico models for predicting ready biodegradability under REACH: A comparative study

Science of the Total Environment

Volumn 463-464, Issue , 2013, Pages 161-168

  Pizzo, Fabiola ^a   Lombardo, Anna ^a   Manganaro, Alberto ^a   Benfenati, Emilio ^a  

^a MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

In silico methods; MITI test; QSAR; REACH legislation; Ready biodegradability

Indexed keywords

COMPARATIVE STUDIES; CORRELATION COEFFICIENT; ENVIRONMENTAL HEALTH; IN-SILICO; PREDICTIVE ABILITIES; PROTECTION LEVEL; QSAR; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

BIODEGRADATION; DYES; FORECASTING; LAWS AND LEGISLATION; MOLECULAR GRAPHICS; STATISTICAL TESTS;

COMPUTATIONAL CHEMISTRY;

ACCURACY ASSESSMENT; BIOACCUMULATION; BIODEGRADATION; CHEMICAL SUBSTANCE; LAW ENFORCEMENT; LEGISLATION; SENSITIVITY ANALYSIS; TESTING METHOD; TOXIC SUBSTANCE;

ACCURACY; ARTICLE; BIODEGRADABILITY; CALCULATION; COMPARATIVE STUDY; CONTROLLED STUDY; CORRELATION COEFFICIENT; LAW; PERFORMANCE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGISTRATION EVALUATION AUTHORIZATION AND RESTRICTION OF CHEMICALS; SENSITIVITY AND SPECIFICITY;

IN SILICO METHODS; MITI TEST; QSAR; REACH LEGISLATION; READY BIODEGRADABILITY;

BIODEGRADATION, ENVIRONMENTAL; COMPUTER SIMULATION; ENVIRONMENTAL EXPOSURE; ENVIRONMENTAL POLLUTANTS; ENVIRONMENTAL POLLUTION; EUROPE; HUMANS; SENSITIVITY AND SPECIFICITY;

ANIMALIA;

EID: 84879471639     PISSN: 00489697     EISSN: 18791026     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2013.05.060     Document Type: Article

References (26)

1. ANTARES EC project Available at, [2nd April 2013]. http://www.antares-life.eu/.
2. Benfenati E. The CEASAR project for in silico models for the REACH legislation. Chem Cent J 2010, 4(1). [Il].
3. Benfenati E. Theory, guidance and applications on QSAR and REACH published on-line; 2012. Available at, [2nd April 2013]. http://ebook.insilico.eu/.
4. BIOWIN version EpiSuite 4.10 Available at, [2nd April 2013]. http://www.epa.gov/opptintr/exposure/pubs/episuite.htm.
5. Boethling R.S., Lynch D.G., Thom G.C. Predicting ready biodegradability of pre-manufacture notice chemicals. Environ Toxicol Chem 2002, 22:837-844.
6. Boethling R.S., Lynch D.G., Jaworska J.S., Jay L., Tunkel J., Thom G.C. Using BIOWIN, Bayes and batteries to predict ready biodegradability. Environ Toxicol Chem 2004, 23:911-920.
7. Cassano A., Manganaro A., Gonella Diaza R., Roncaglioni A., Benfenati E. A candidate applicability domain index. REACH and QSAR: what can we learn from case studies? 2011, Mario Negri Institute (Orchestra Project Workshop) Milan, [6 April 2011].
8. Cronin M.T.D., Livingstone D.J. Predicting chemical toxicity and fate 2004, CRC Press.
9. Dao P., Wang K., Collins C., Ester M., Lapuk A., Sahinalp S.C. Optimally discriminative subnetwork markers predict response to chemotherapy. Bioinformatics 2011, 27:205-213.
10. Dimitrov S., Pavlov T., Nedelcheva T., Reuschenbach P., Silvani M., Bias R., et al. A kinetic model for predicting biodegradation. SAR QSAR Environ Res 2007, 18:443-457.
11. ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals Available at, [2nd April 2013]. http://echa.europa.eu/documents/10162/13632/information_requirements_r6_en.pdf.
12. European Community Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC 2006, 1-849. OJ L 396, 30.12.2006, [Available at http://ec.europa.eu/enterprise/sectors/chemicals/documents/reach/index_en.htm. (2nd April 2013)].
13. Ferrari T., Cattaneo D., Gini G., Golbamaki Bakhtyari N., Manganaro A., Benfenati E. Automatic knowledge extraction from chemicalstructures: the case of mutagenicity prediction. SAR and QSAR in Environmental Research 2013, 10.1080/1062936X.2013.773376.
14. Gerike P., Fischer W.K. A correlation study of biodegradability determinations with various chemicals in various tests. Ecotoxicol Environ Saf 1979, 3:159-173.
15. OECD Chemical testing guideline Available at, [2nd April 2013]. http://www.oecd.org/chemicalsafety/risk-assessment/1948209.pdf.
16. Painter H.A. Detailed review of literature on biodegradability testing. OECD monograph no. 98 1992, Organization for Economic Co-operation and Development, Paris.
17. Pavan M., Worth A.P. Review of QSAR models for ready biodegradation 2006, European Commision Joint Reasearch Centre.
18. START, version Toxtree 2.5.0 Available at, [2nd April 2013]. http://toxtree.sourceforge.net/start.html.
19. Thichy M., Rucki M. Validation of QSAR models for legislative purposes. Interdisc Toxicol 2009, 2(3):184-186.
20. Thouand G., Friant P., Bois F., Cartier A., Maul A., Block J.C. Bacterial inoculum density and probability of para-nitrophenol biodegradability test response. Ecotoxicol Environ Saf 1995, 30:274-282.
21. TOPKAT,version Discovery Studio 3.1 Available at, [2nd April 2013]. http://accelrys.com/.
22. Toropov A.A., Toropova A.P., Lombardo A., Roncaglioni A., De Brita N., Stella G., et al. CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors. Cent Eur J Chem 2012, 10:1042-1048.
23. Tsakovska I., Worth A.P. The use of computational methods for the assessment of chemicals in REACH. Bioautomation 2009, 13(4):151-162.
24. Tunkel J., Howard P.H., Boethling R.S., Stiteler W., Loonen H. Predicting ready biodegradability in the Japanese Ministry of International Trade and Industry test. Environ Toxicol Chem 2000, 10:2478-2485.
25. Vázquez Rodríguez G.A., Beltran-Hernandez R.I., Coronel-Olivares C., Rols J.L. Standardization of activated sludge for biodegradation tests. Anal Bioanal Chem 2011, 401:1127-1137.
26. VEGA, version 1.5.0 Available at, [2nd April 2013]. http://www.vega-qsar.eu/.