Comparative PBT screening using (Q)SAR tools within REACH legislation

SAR and QSAR in Environmental Research

Volumn 20, Issue 1-2, 2009, Pages 145-157

  Zachary, M ^a   Greenway, G M ^a  

^a UNIVERSITY OF HULL   (United Kingdom)

Author keywords

Danish (Q)SAR database; EPI Suite; PBT; PBT Profiler; REACH; SMEs

Indexed keywords

COSTS; MAMMALS; TOXICITY;

DANISH (Q)SAR DATABASE; ENVIRONMENTAL FATE; ENVIRONMENTAL TOXICITY; EPI SUITE; HIGH COSTS; MAMMALIAN TOXICITY; PERSISTENT, BIOACCUMULATIVE AND TOXIC; PERSISTENT, BIOACCUMULATIVE AND TOXIC PROFILER; REGISTRATION, EVALUATION, AUTHORIZATION AND RESTRICTION OF CHEMICAL;; SMALL TO MEDIUM-SIZED ENTERPRISE;

DATABASE SYSTEMS;

MAMMALIA;

ORGANIC COMPOUND;

ARTICLE; DATA BASE; DECISION SUPPORT SYSTEM; EUROPEAN UNION; FORECASTING; MASS SCREENING; METHODOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL MODEL;

DATABASES AS TOPIC; DECISION SUPPORT TECHNIQUES; EUROPEAN UNION; FORECASTING; MASS SCREENING; MODELS, STATISTICAL; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 67650898229     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360902724143     Document Type: Article

References (25)

1. European Commission Regulation, Official J. Eur. Union L396 (2006), pp. L136/3-L136/280.
2. D. Mackay and A. Fraser, Bioaccumulation of persistent organic chemicals: Mechanisms and models, Environ. Poll. 110 (2000), pp. 375-391.
3. A.V. Weisbrod, L.P. Burkhard, J. Arnot, O. Mekenyan, P.H. Howard, C. Russom, R. Boethling, Y. Sakuratani, T. Traas, T. Bridges, C. Lutz, M. Bonnell, K. Woodburn, and T. Parkerton, Workgroup report: Review of fish bioaccumulation databases used to identify persistent, bioaccumulative, toxic Substances, Environ. Health Perspect. 115 (2007), pp. 255-261.
4. U. Lahl and U. Gundert-Remy, The use of (Q)SAR methods in the context of REACH, Toxicol. Mech. Methods 18 (2008), pp. 149-158.
5. European Union, EU chemical legislation REACH (Registration, Evaluation, Authorisation and Restriction of Chemicals), Article 13 and Annex XI.
6. H. Tyle, H.S. Larsen, E.B Wedebye, D. Sijm, T.P. Korg, and J. Niemela, Identification of Potential PBTs and vPvBs by use of QSARs, Danish Environmental Protection Agency, Copenhagen, 2001.
7. ECHA Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals, available at http://reach.jrc.it/ guidance-en.htm
8. Organization of Economic Cooperation and Development (OECD), Report from the expert group on Quantitative structure-activity relationships ((Q)SARs) on the principles for the validation(Q)SA, in OECD Environment Health and Safety Publications, Series on Testing and Assessment, OECD, 2004.
9. Reach-Serv website, http://www.reach-serv.com
10. G. Ying, X. Yu, and R. Kookana, Biological degradation of triclocarban and triclosan in a soil under aerobic and anaerobic conditions and comparison with environmental fate modelling, Environ. Pollut. 150 (2007), pp. 300-305.
11. Institute for Health and Consumer Protection, Technical Guidance Document in support of Commission Directive 93/67/EEC on Risk Assessment for new notified substances 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 II, European Chemicals Bureau, European Commission, 2003, available at http:// ecb.jrc.it/documents/TECHNICAL-GUIDANCE-DOCUMENT/EDITION-2/tgdpart2-2ed. pdf
12. M.T. Cronin, J.D. Walker, J.S. Jaworska, M.H. Comber, C.D. Watts, and A.P. Worth, Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances, Environ. Health Perspect. 111 (2003), pp. 1376-1390.
13. M. Pavan and A.P. Worth, Review of QSAR models for ready biodegradation, European Commission Directorate - General Joint Research Centre, 2006, available at http://www.ecb. jrc.it/qsar/documents
14. PBT Profiler, Version 1.203, Environmental Science Center under contract to the Office of Pollution Prevention and Toxics, US Environmental Protection Agency, Computer Resources Donated by Syracuse Research Corporation, available at http://www.epa.gov/oppt/pptprofiler.
15. J.D. Walker and L. Carlsen, QSARs for identifying and prioritizing substances with persistence and bioconcentration potential, SAR QSAR Environ. Res. 13 (2002), pp. 713-725.
16. Multicase Inc., MULTICASE, http://www.multicase.com
17. S. Bintein, J. Devillers, and W. Karcher, Nonlinear dependence of fish bioconcentration on n-octanol/water partition coefficient, SAR QSAR Environ. Res. 1 (1993), pp. 29-39.
18. The Consumer Products Safety & Quality (CPS&Q) Unit, which is formerly known as European Chemicals Bureau (ECB), http://ecb.jrc.ec.europa.eu/ qsar/
19. PBT Inventory, http://ecb.jrc.it/esis/PBT
20. R.S. Boethling, P.H. Howard, W.M. Meylan, W.M. Stiteler, J.A. Beauman, and N. Tirado, Group contribution method for predicting probability and rate of aerobic biodegradation, Environ. Sci. Technol. 28 (1994), pp. 459-465.
21. R.S. Boethling, D.G. Lynch, J.S. Jaworska, J.L. Tunkel, G.C. Thom, and S. Webb, Using BIOWIN, Bayes, and batteries to predict ready biodegradability, Environ. Toxicol. Chem. 23 (2004), pp. 911-920.
22. D. Mackay, A. Di Guardo, S. Paterson, and C.E. Cowan, Evaluating the environmental fate of a variety of types of chemicals using the EQC model, Environ. Toxicol. Chem. 15 (1996), pp. 1627-1637.
23. D. Mackay, Multimedia Environmental Models: The Fugacity Approach, Lewis Publishers/ CRC Press, Boca Raton, FL, 1991, pp. 67-183.
24. D. de Roode, C. Hoekzema, S. de Veries-Buitenweg, B. van de Waart, and J. van der Hoeven, QSARs in ecotoxicological risk assessment, Regul. Toxicol. Pharmacol. 45 (2006), pp. 24-35.
25. D. Weininger, SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules, J. Chem. Inf. Comput. Sci. 28 (1988), pp. 31-36.