A quantitative structure-property relationship study on reaction rate constants for reductive debromination of polybrominated diphenyl ethers by zero-valent iron

Advanced Materials Research

Volumn 550-553, Issue , 2012, Pages 2668-2675

  Hu, Jiwei ^a   Zhuang, Yuan ^b   Luo, Jin ^a   Wei, Xionghui ^c  

^a GUIZHOU NORMAL UNIVERSITY   (China)

^b Stanford University   (United States)

^c PEKING UNIVERSITY   (China)

Author keywords

MLR; Neural network; Polybrominated diphenyl ethers; QSPR; Reductive debromination

Indexed keywords

CONNECTION WEIGHTS; EXPERIMENTAL KINETICS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MLR; MULTIPLE LINEAR REGRESSIONS; POLYBROMINATED DIPHENYL ETHER (PBDES); QSPR; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; REDUCTIVE DEBROMINATION; SATISFACTORY PREDICTIONS; TOTAL ENERGY; ZERO-VALENT IRON; ZEROVALENT IRONS;

CHEMICAL ENGINEERING; IRON; LINEAR REGRESSION; NEURAL NETWORKS; RATE CONSTANTS;

ORGANIC POLLUTANTS;

EID: 84867306357     PISSN: 10226680     EISSN: None     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/AMR.550-553.2668     Document Type: Conference Paper

References (22)

1. P.O. Darnerud, G.S. Eriksen, T. Johannesson, P.B. Larsen, M. Viluksela, Polybrominated diphenyl ethers: occurrence, dietary exposure, and toxicology. Environ. Health Perspect. Vol. 109 (2001), p. 49-68.
2. A. Sjodin, J. Patterson, G.D. Patterson, A. Bergman, A review on human exposure to brominated flame retardants-particularly polybrominated diphenyl ethers. Environ. Int. Vol. 29 (2003), p. 829-839.
3. P.S. Haglund, D.R. Zook, H. Buser, J.W. Hu, Identification and quantification of polybrominated diphenyl ethers and methoxy-polybrominated diphenyl ethers in baltic biota. Environ. Sci. Technol. Vol. 31 (1997), p. 3281-3287.
4. R.A. Hites, Polybrominated diphenyl ethers in the environment and in people: a meta-analysis of concentrations. Environ. Sci. Technol. Vol. 38 (2004), p. 945-956.
5. X.Q. Li, D.W. Elliott, W.X. Zhang, Zero-valent iron nanoparticles for abatement of environmental pollutants: materials and engineering aspects. Crit. Rev. Solid State Vol. 31 (2006), p. 111-122.
6. Y. Zhuang, S. Ahn, R.G. Luthy, Debromination of polybrominated diphenyl ethers by nanoscale zerovalent iron: pathways, kinetics, and reactivity. Environ. Sci. Technol. Vol. 44 (2010), p. 8236-8242.
7. A. Li, C. Tai, Z.S. Zhao, Y.W. Wang, Q.H. Zhang, G.B. Jiang, J.T. Hu, Debromination of decabrominated diphenyl ether by resin-bound iron nanoparticles. Environ. Sci. Technol. Vol. 41 (2007), p. 6841-6846.
8. J.W. Hu, L. Eriksson, A. Bergman, E. Jakobsson, E. Kolehmainen, J. Knuutinen, R. Suontamo, X.H. Wei, Molecular orbital studies on brominated diphenyl ethers. Part II-reactivity and quantitative structure-activity (property) relationships. Chemosphere Vol. 59 (2005), p. 1043-1057.
9. H.X. Gao, J.M. Shreeve, Azole-Based Energetic Salts. Chem. Rev. Vol. 11 (2011), p. 7377-7436.
10. C. Brasquet, B. Bourges, P. Le Cloirec, Quantitative structure-property relationship (QSPR) for the adsorption of organic compounds onto activated carbon cloth: comparison between multiple linear regression and neural network. Environ. Sci. Technol. Vol. 33 (1999), p. 4226-4231.
11. J.W. Hu, X.Y. Zhang, Z.W. Wang, A review on progress in QSPR studies for surfactants. Int. J. Mol. Sci. Vol. 11 (2010), p. 1020-1047.
12. A.P. Worth, A. Bassan, J. De bruijn, A. Gallegos saliner, T. Netzeva, G. Patlewicz, M. Pavan, I. Tsakovska, S. Eisenreich, The role of the european chemicals bureau in promoting the regulatory use of (Q)SAR methods. SAR QSAR Environ. Res. Vol. 18 (2007), p. 111-125.
13. Y. Keum, Q.X. Li, Reductive debromination of polybrominated diphenyl ethers by zerovalent iron. Environ. Sci. Technol. Vol. 39 (2005), p. 2280-2286.
14. G.B. Rocha, R.O. Freirel, A.M. Simasl, J.J.P. Stewart, RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comput. Chem. Vol. 27 (2006), p. 1101-1111.
15. J.J.P. Stewart, MOPAC2009, Stewart Computational Chemistry, Colorado Springs, CO, USA, HTTP://OpenMOPAC.net (2011).
16. I.T. Jolliffe, Principal Component Analysis, Series: Springer Series in Statistics, 2nd (Springer, New York 2002).
17. Information on http://en.wikipedia.org/wiki/Principal_component_analysis.
18. T.L. Johnson, M.M. Scherer, P.G. Tratnyek, Kinetics of halogenated organic compound degradation by iron metal. Environ. Sci. Technol. Vol. 30 (1996), p. 2634-2640.
19. G.D. Garson, Interpreting neural-network connection weights. Artif. Intell. Expert Vol. 6 (1991), p. 47-51.
20. A.T.C. Goh, Back-propagation neural networks for modeling complex systems. Artif. Intell. Eng. Vol. 9 (1995), p. 143-151.
21. J.D. Olden, D.A. Jackson, Illuminating the "black box": a randomization approach for understanding variable contributions in artificial neural networks. Ecol. Model Vol. 154 (2002), p. 135-150.
22. J.D. Olden, M.K. Joy, R.G. Death, An accurate comparison of methods for quantifying variable importance in artificial neural networks using simulated data. Ecol. Model Vol. 178 (2004), p. 389-397.