Screening and ranking of POPs for global half-life: QSAR approaches for prioritization based on molecular structure

Environmental Science and Technology

Volumn 41, Issue 8, 2007, Pages 2833-2839

  Gramatica, Paola ^a   Papa, Ester ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL MATERIALS; DEGRADATION; MOLECULAR STRUCTURE; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; SEDIMENTS;

PERSISTENT ORGANIC POLLUTANTS (POP); ROBUST REGRESSION MODEL;

TOXIC MATERIALS;

BIOLOGICAL MATERIALS; DEGRADATION; MOLECULAR STRUCTURE; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; SEDIMENTS; TOXIC MATERIALS;

DEGRADATION; HALF LIFE; IDENTIFICATION METHOD; MOLECULAR ANALYSIS; ORGANIC POLLUTANT; PERSISTENCE; RANKING;

ARTICLE; CHEMICAL STRUCTURE; DANGEROUS GOODS; DEGRADATION; HALF LIFE TIME; MULTIVARIATE ANALYSIS; ORGANIC POLLUTION; PRINCIPAL COMPONENT ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; RELIABILITY; SCREENING; SEDIMENT; THEORETICAL MODEL; VALIDATION PROCESS;

MODELS, THEORETICAL; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 34247259623     PISSN: 0013936X     EISSN: None     Source Type: Journal    
DOI: 10.1021/es061773b     Document Type: Article

References (47)

1. UNEP. Report of the First Session of the INC for an International Legally Binding Instrument for Implementing International Action on Certain Persistent Organic Pollutants (POPs); International Institute for Sustainable Development: Winnipeg, Canada, 1998; p 10 or http://www.pops.int/ documents/meetings/inc1/RITTER-En.html (accessed December 13, 2006).
2. UNEP. Stockholm Convention on Persistent Organic Pollutants; United Nations Environment Program: Geneva, Switzerland, 2001; http://www.pops.int (accessed December 13, 2006).
3. Muller-Herold, U.; Caderas, D; Funck, P. Validity of Global Lifetime Estimates by a Simple General Limiting Law for the Decay of Organic Compounds with a Long-Range Pollution Potential. Environ. Sci. Technol. 1997, 31, 3511-3515.
4. Scheringer, M. Characterization of the Environmental Distribution Behavior of Organic Chemicals by Means of Persistence and Spatial Range. Environ. Sci. Technol. 1997, 31, 2891-2897.
5. Webster, E.; Mackay, D.; Wania, F. Evaluating Environmental Persistence. Environ. Toxicol. Chem. 1998, 17, 2148-2158.
6. Klecka, G.; Boethling, B.; Franklin, J.; Grady, L.; Graham, D.; Howard, P. H.; Kannan, K.; Larson, R. L.; Mackay, D.; Muir, D.; van de Meent, D. M. Evaluation of Persistence and Long-Range Transport of Organic Chemicals in the Environment; SETAC Press: Pensacola, FL, 2000.
7. Rodan, B. D.; Pennington, D. W.; Eckley, N.; Boethling, R. S. Screening of Persistent Organic Pollutants: Techniques to Provide a Scientific Basis for POPs Criteria in International Negotiations. Environ. Sci. Technol. 1999, 33, 3482-3488.
8. Beyer, A.; Mackay, D.; Matthies, M.; Wania, F.; Webster, E. Assessing Long-Range Transport Potential of Persistent Organic Pollutants. Environ. Sci. Technol. 2000, 34, 699-703.
9. Gouin, T.; Mackay, D.; Webster, E.; Wania, F. Screening Chemicals for Persistence in the Environment. Environ. Sci. Technol. 2000, 34, 881-884.
10. Pennington, D. W. An Evaluation of Chemical Persistence Screening Approaches. Chemosphere 2001, 44, 1589-1601.
11. Mackay, D.; McCarty, L. S.; MacLeod, M. On the Validity of Classifying Chemicals for Persistence, Bioaccumulation, Toxicity, and Potential for Long-Range Transport. Environ. Toxicol. Chem. 2001, 20, 1491-1498.
12. Wania, F.; Daly, G. L. Estimating the Contribution of Degradation in Air and Deposition to the Deep Sea of the Global Loss of PCBs. Atmos. Environ. 2002, 36, 5581-5593.
13. Gouin, T.; Cousin, I.; Mackay, D. Comparison of Two Methods for Obtaining Degradation Half-Lives. Chemosphere 2004, 56, 531-535.
14. Jones, K. C.; Sweetman, A.; Mackay, D. Editorial, Special Issue. Environ. Pollut. 2004, 128, 1-2.
15. Stroebe, M.; Scheringer, M.; Hungerbuhler, K. Measures of Overall Persistence and the Temporal Remote State. Environ. Sci. Technol. 2004, 38, 5665-5673.
16. Arnot, J. A.; Mackay, D.; Webster, E.; Southwood, J. M. Screening Level Risk Assessment Model for Chemical Fate and Effects in the Environment. Environ. Sci. Technol. 2006, 40, 2316-2323.
17. Aronson, D.; Boethling, R.; Howard, P.; Stiteler, W. Estimating Biodegradation Half-Lives for Use in Chemical Screening. Chemosphere 2006, 63, 1953-1960.
18. Klasmeier, J.; Matthies, M.; MacLeod, M.; Fenner, K.; Scheringer, M.; Stroebe, M.; Le Gall, A. C.; McKone, T.; Van De Meent, D.; Wania, F. Application of Multimedia Models for Screening Assessment of Long-Range Transport Potential and Overall Persistence. Environ. Sci. Technol. 2006, 40, 53-60.
19. Bennet, H. D.; Kastenberg, W. E.; McKone, T. E. General Formulation on Characteristic Time for Persistent Chemicals in a Multimedia Environment. Environ. Sci. Technol. 1999, 33, 503-509.
20. Fenner, K; Scheringer, M.; Macleod, M.; Matthies, M.; McKone, T.; Stroebe, M.; Beyer, A.; Bonnell, M.; Le Gall, A. C.; Klasmeier, J.; Mackay, D.; Van de Meent, D.; Pennington, D.; Scharenberg, B.; Suzuki, N.; Wania, F. Comparing Estimates of Persistence and Long-Range Transport Potential among Multimedia Models. Environ. Sci. Technol. 2005, 39, 1932-1942.
21. Oberg, T. Virtual Screening for Environmental Pollutants: Structure-Activity Relationships Applied to a Database of Industrial Chemicals. Environ. Toxicol. Chem. 2006, 25, 1178-1183.
22. OECD. Guidance Document on the Use of Multimedia Models for Estimating Overall Environmental Persistence and Long-Range Transport; No. 45 in Series of Testing and Assessment; OECD Environment, Health, and Safety Publications: Paris, France, 2004.
23. Howard, P. H.; Boethling, R. S.; Jarvis, W. F.; Meylan, W. M.; Michalenko, E. M. Handbook of Environmental Degradation Rates; Lewis: Chelsea, MI, 1991.
24. Mackay, D.; Shiu, W. Y.; Ma, K. C. Physical-Chemical Properties and Environmental Fate Handbook, CRCnet-BASE CD-ROM; Chapman and Hall/CRC: Boca Raton, FL, 2000.
25. Gramatica, P.; Consolaro, F.; Pozzi, S. QSAR Approach to POPs Screening for Atmospheric Persistence. Chemosphere 2001, 43, 655-664.
26. Gramatica, P.; Pozzi, S.; Consonni, V.; Di Guardo, A. Classification of Environmental Pollutants for Global Mobility Potential. SAR QSAR Environ. Res. 2002, 13, 205-217.
27. Gramatica, P.; Papa, E.; Pozzi, S. Prediction of POP Environmental Persistence and Long-Range Transport by QSAR and Chemometric Approaches. Fresenius Environ. Bull. 2004, 13, 1204-1209.
28. Gramatica, P.; Consonni, V.; Todeschini, R. QSAR Study of the Tropospheric Degradation of Organic Compounds. Chemosphere 1999, 38, 1371-1378.
29. Gramatica, P.; Pilutti, P.; Papa, E. Validated QSAR Prediction of OH Tropospheric Degradability: Splitting into Training - Prediction Set and Consensus Modeling. J. Chem. Inf. Comput. Sci. 2004, 44, 1794-1802.
30. 3 Tropospheric Degradability of Organic Pollutants by Theoretical Molecular Descriptors Atmos. Environ. 2003, 37, 3115-3124.
31. Gramatica, P.; Pilutti, P.; Papa, E. QSAR Prediction of Ozone Tropospheric Degradation. QSAR Comb. Sci. 2003, 22, 364-373.
32. Gramatica, P.; Pilutti, P.; Papa, E. Ranking of Volatile Organic Compounds for Tropospheric Degradability by Oxidants: A QSPR Approach. SAR QSAR Environ. Res. 2002, 13, 743-753.
33. Gramatica, P.; Pilutti, P.; Papa, E. A Tool for the Assessment of VOC Degradability by Tropospheric Oxidants Starting from Chemical Structure. Atmos. Environ. 2004, 38, 6167-6175.
34. Tropsha, A.; Gramatica, P.; Gombar, V. J. K. The Importance of Being Earnest: Validation Is the Absolute Essential for Successful Application and Interpretation of QSPR Models. QSAR Comb. Sci. 2003, 22, 69-77.
35. DRAGON for Windows (Software for Molecular Descriptor Calculations), Version 5.4; Talete s.r.l.: Milan, 2006; http://www.talete.mi.it (accessed July 26th, 2006).
36. HyperChem, version 7.03 for Windows; Autodesk, Inc.: Sausalito, CA, 2002.
37. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors; Wiley: New York, 2000; p 667.
38. Jackson, J. E. A User's Guide to Principal Components; Wiley: New York, 1991.
39. SCAN - Software for Chemometric Analysis, Version 1.1 for Windows; Minitab: State College, PA, 1995.
40. MOBY DIGS Professional - Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm, Version 1.0 beta for Windows; Talete srl: Milan, 2004.
41. Leardi, R.; Boggia, R.; Terrile, M. Genetic Algorithms as a Strategy for Feature Selection. J. Chemom. 1992, 6, 267-281.
42. Wehrens, R.; Putter, H.; Buydens, L. M. C. The Bootstrap: A Tutorial. Chemom. Intell. Lab. Syst. 2002, 54, 35-52.
43. Atkinson, A. C. Plots, Transformations, and Regression; Clarendon Press: Oxford, 1985.
44. Gramatica, P.; Corradi, M.; Consonni, V. Modeling and prediction of soil sorption coefficients of non-ionic organic pesticides by different sets of molecular descriptors. Chemosphere 2000, 41, 763-777.
45. Gramatica, P.; Giani, E.; Papa, E. Statistical External Validation and Consensus Modeling: A QSPR Case Study for Koc Prediction. J. Mol. Graph. Model. 2007, 25, 755-766.
46. U.S. EPA PBT-Profiler; U.S. EPA: Washington, DC; www.pbt-profiler.net (accessed December 13, 2006).
47. http://europa.eu.int/comm/environment/chemicals/reach.htm (accessed December 13, 2006).