A combined QSAR and partial order ranking approach to risk assessment

SAR and QSAR in Environmental Research

Volumn 17, Issue 2, 2006, Pages 133-146

  Carlsen, L ^a  

^a Awareness Center Roskilde   (Denmark)

Author keywords

Anilines; EPI Win; Hasse diagrams; Partial order ranking; QSAR; Risk assessment

Indexed keywords

BIODEGRADABILITY; BIODEGRADATION; COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS; POPULATION STATISTICS;

AQUATIC ENVIRONMENTS; EPI WIN; HASSE DIAGRAMS; PARTIAL ORDER RANKINGS; PRELIMINARY RISK ASSESSMENT; PRIORITIZATION; QSAR; RANKING APPROACH; RISKS ASSESSMENTS; VAPOUR PRESSURES;

RISK ASSESSMENT;

TETRAHYMENA PYRIFORMIS;

EID: 33646471668     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10659360600636196     Document Type: Article

References (28)

1. EINECS (European Inventory of Existing Commercial Chemical Substances). European Commission (1967) Directive 67/548/EEC on the application of laws, regulations and administrative provisions relating to the classification, packaging and labelling of dangerous substances and the 6th amendment: Directive 79/831/EEC; art. 13.
2. 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} Proposal for a directive of the European Parliament and of the Council amending Council Directive 67/ 548/EEC in order to adapt it to Regulation (EC) of the European Parliament and of the Council concerning the registration, evaluation, authorisation and restriction of chemicals, COM 2003 0644 (03), http://europa.eu.int/eur-lex/en/com/pdf/2003/com2003_0644en.html; see also http://europa.eu.int/comm/environment/chemicals/reach.htm
3. European Commission (1996) Technical Guidance Document in support of Directive 93/67/EEC on Risk Assessment for New and Notified Substances and Directive (EC) No. 1488/94 on Risk Assessment for Existing Substances.
4. EUSES (The European Union System for the Evaluation of Substances), http://ecb.jrc.it/existing-chemicals/
5. F.A.M. Verdonck, G. Boeije, V. Vandenberghe, M. Comber, W. de Wolf, T. Feijtel, M. Holt, K. Koch, A. Lecloux, A. Siebel-Sauer, P.A. Vanrolleghem. Chemisphere, 58, 1169 (2005).
6. B.A. Davey, H.A. Priestley. Introduction to Lattices and Order, Cambridge University Press, Cambridge, UK (1990).
7. P.C. Fishburn. J. Comb. Theory, 17, 240 (1974).
8. R.L. Graham. In Ordered Sets, I. Rival (Ed.), pp. 213-236, D. Reidel Publishing Company, Dordrecht, Holland (1982).
9. Pollution Prevention (P2) Framework, EPA-758-B-00-001; may be obtained through the link 'P2 Manual 6-00.pdf' found at http://www.epa.gov/pbt/framwork. htm, US EPA.
10. The EPI Suite ver. 3.12 may be downloaded from http://www.epa.gov/oppt/ exposure/docs/episuitedl.htm
11. L. Carlsen. Molecules, 9, 1010 (2004).
12. L. Carlsen. Interner Electron. J. Mol. Des., 4, 355 (2005).
13. L. Carlsen. MATCH Communications in Mathematical and in Computer Chemistry, 54, 519 (2005).
14. T.W. Schultz. Toxicol. Methods, 7, 289 (1997).
15. L. Carlsen, P.B. Sørensen, M. Thomsen. Chemosphere, 43, 295 (2001).
16. R. Brüggemann, S. Pudenz, L. Carlsen, P.B. Sørensen, M. Thomsen, R.K. Mishra. SAR QSAR Environ. Res., 11, 473 (2001).
17. L. Carlsen, P.B. Sørensen, M. Thomsen, R. Brüggemann. SAR QSAR Environ. Res., 13, 153 (2002).
18. L. Carlsen, J.D. Walker. QSAR Comb. Sci., 22, 49 (2003).
19. H. Hasse. Über die Klassenzahl abelscher Zahlkörper Akademie Verlag, Berlin (1952).
20. E. Halfon, M.G. Reggiani. Environ. Scii. Technol., 20, 1173 (1986).
21. R. Brüggemann, E. Halfon, G. Welzl, K. Voigt, C.E.W. Steinberg. J. Chem. Inf. Comput. Sci., 41, 918 (2001).
22. R. Brüggemann, E. Halfon, C. Bücherl. Theoretical base of the program 'Hasse, GSF-Bericht 20/95, Neuherberg (1995). The software may be obtained by contacting Dr. R. Brüggemann, Institute of Freshwater Ecology and Inland Fisheries, Berlin.
23. P.M. Winkler. Discrete Mathematics, 39, 337 (1982).
24. P.M. Winkler. Siam J. Alg. Disc. Meth., 4, 1 (1983).
25. P.B. Sørensen, D. Lerche, L. Carlsen, R. Brüggemann. In Proc. Order Theoretical Tools in Environmental Science and Decision Systems, S. Pudenz, et al. (Eds), pp. 87-97, Berichte des IGB, Berlin, Germany (2001).
26. D. Lerche, P.B. Sørensen, R. Brüggemann. J. Chem. Inf. Comput. Sci., 43, 1471 (2003).
27. R. Brüggemann, D. Lerche, P.B. Sørensen, L. Carlsen. J. Chem. Inf. Comput. Sci., 44, 618 (2004).
28. T.W. Schultz, T.I. Netzeva. In Predicting chemical toxicity and fate, M.T.D. Cronin and D.J. Livingstone (Eds) CRC Press, Boca Raton (2004).