Quantitive structure - Property relationship studies for predicting flash points of organic compounds using support vector machines

QSAR and Combinatorial Science

Volumn 27, Issue 8, 2008, Pages 1013-1019

  Pan, Yong ^a   Jiang, Juncheng ^a   Wang, Rui ^a   Cao, Hongyin ^a   Zhao, Jinbo ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

Flash point; Group contribution method; Quantitative structure property relationship (QSPR); Support vector machines

Indexed keywords

FORECASTING; MEAN SQUARE ERROR; ORGANIC COMPOUNDS;

CHEMOMETRIC METHOD; FLASH POINTS; GROUP CONTRIBUTION METHOD; MOLECULAR DESCRIPTORS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; QUANTITIVE; STRUCTURE-PROPERTIES RELATIONSHIPS; SUPPORT VECTORS MACHINE;

SUPPORT VECTOR MACHINES;

ORGANIC COMPOUND;

ACCURACY; ANALYTICAL ERROR; ARTICLE; CHEMOMETRICS; FLAMMABILITY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; SIMULATION; SUPPORT VECTOR MACHINE; VALIDATION PROCESS;

EID: 55249100505     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200810009     Document Type: Article

References (40)

1. J. Taskinen, J. Yliruusi, Adv. Drug Deliver. Rev. 2003, 55, 1163-1183.
2. M. Vidal, W. J. Rogers, J. C. Holste, M. S. Mannan, Process. Saf. Prog. 2004, 23, 47-55.
3. T. Suzuki, K. Ohtaguchi, K. Koide, J. Chem. Eng. Jpn. 1991, 24, 258-261.
4. J. Tetteh, T. Suzuki, E. Metcalfe, S. Howells, J. Chem. Inf. Comput. Sci. 1999, 39, 491-507.
5. A. R. Katritzky, R. Petrukhin, R. Jain, M. Karelson, J. Chem. Inf. Comput. Sci. 2001, 41, 1521-1530.
6. T. A. Albahri, Chem. Eng. Sci. 2003, 58, 3629-3641.
7. N. I. Zhokhova, I. I. Baskin, V. A. Palyulin, A. N. Zefirov, N. S. Zefirov, Russ. Chem. Bull. Int. Ed. 2003, 52, 1885-1892.
8. A. R. Katritzky, I. B. Stoyanova-Slavova, D. A. Dobchev, M. Karelson, J. Mol. Graph. Model. 2007, 26, 529-536.
9. Y. Pan, J. C. Jiang, Z. R. Wang, J. Hazard. Mater. 2007, 147, 424-430.
10. F. Gharagheizi, R. F. Alamdari, QSAR Comb. Sci. 2008, 27, 679-683.
11. V. N. Vapnik (Ed.), The Nature of Statistical Learning Theory, Springer, New York 1995.
12. V. N. Vapnik (Ed.), Statistical Learning Theory, Wiley, New York 1998.
13. M. W. B. Trotter, S. B. Holden, QSAR Comb. Sci. 2003, 22, 533-548.
14. H. X. Liu, R. S. Zhang, F. Luan, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan, J. Chem. Inf. Comput. Sci. 2003, 43, 900-907.
15. E. Byvatov, U. Fechner, J. Sadowski, G. Schneider, J. Chem. Inf. Comput. Sci. 2003, 43, 1882-1889.
16. A. Bleckmann, J. Meiler, QSAR Comb. Sci. 2003, 22, 722-728.
17. U. Thissen, B. Ustun, W. J. Melssen, L. M. C. Buydens, Anal. Chem. 2004, 76, 3099-3105.
18. X. J. Yao, A. Panaye, J. P. Doucet, H. F. Chen, R. S. Zhang, B. T. Fan, M. C. Liu, Z. D. Hu, Anal. Chim. Acta 2005, 535, 259-273.
19. P. Mazzatorta, M. T. D. Cronin, E. Benfenati, QSAR Comb. Sci. 2006, 25, 616-628.
20. J. Wang, H. Y. Du, X. J. Yao, Z. D. Hu, Anal. Chim. Acta 2007, 601, 156-163.
21. R. Czerminski, A. Yasri, D. Hartsourgh, Quant. Struct. Act. Relat. 2001, 20, 227-240.
22. W. P. Ma, X. Y. Zhang, F. Luan, H. X. Zhang, R. S. Zhang, M. C. Liu, Z. D. Hu, B. T. Fan, J. Phys. Chem. A 2005, 109, 3485-3492.
23. F. Luan, R. S. Zhang, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan, QSAR Comb. Sci. 2005, 24, 227-239.
24. A. P. Golbraikh, S. Oloff, Y. Xiao, A. Tropsha, J. Chem. Inf. Model. 2006, 46, 1245-1254.
25. J. Z. Li, H. X. Liu, X. J. Yao, M. C. Liu, Z. D. Hu, B. T. Fan, Chemometr. Intell. Lab. Syst. 2007, 87, 139-146.
26. J. Wang, H. Y. Du, H. X. Liu, X. J. Yao, Z. D. Hu, B. T. Fan, Talanta 2007, 73, 147-156.
27. C. C. Chang, C. J. Lin, LIBSVM: A library for support vector machines. 2001 (http://www.csie.ntu.edu.tw/~cjlin/libsvm).
28. Project 801, Evaluated Process Design Data, Public Release Documentation, Design Institute for Physical Properties (DIPPR), American Institute of Chemical Engineers (AIChE) 2006.
29. P. Gramatica, QSAR Comb. Sci. 2007, 26, 694-701.
30. R. Todeschini, V. Consonni, in: R. Manhold, H. Kubinyi, H. Timmerman (Eds.), Handbook of Molecular Descriptors, Wiley-VCH, Weinheim 2000.
31. C. K. Zéberg-Mikkelsen, E. H. Stenby, Fluid Phase Equilibr. 1999, 162, 7-17.
32. Y. Iwai, S. Yamanaga, Y. Arai, Fluid Phase Equilibr. 1999, 163, 1-8.
33. S. T. Lin, S. I. Sandler, J. Phys. Chem. A 2000, 104, 7099-7105.
34. W. Xu, Q. Yang, Ind. Eng. Chem. Res. 2001, 40, 6245-6250.
35. P. Coutsikos, E. Voutsas, K. Magoulas, D. P. Tassios, Fluid Phase Equilibr. 2003, 207, 263-281.
36. T. A. Albahri, Ind. Eng. Chem. Res. 2003, 42, 657-662.
37. Z. Kolska, V. Ruzicka, R. Gani, Ind. Eng. Chem. Res. 2005, 44, 8436-8454.
38. Z. Kolska, J. Kukal, M. Zabransky, V. Ruzicka, Ind. Eng. Chem. Res. 2008, 47, 2075-2085.
39. J. Moody, C. Darken, Neural Comput. 1989, 1, 281-294.
40. S. M. Botros, C. G. Atkenson, in: D. S. Touretzky (Ed.), Generalization Properties of Radial Basis Functions. In: Advances in Neural Information Processing Systems III, Morgan Kaufman, San Mateo, CA 1991, pp. 707-713.