DOI QR코드

DOI QR Code

Prediction of Thermal Decomposition Temperature of Polymers Using QSPR Methods

  • Ajloo, Davood (School of Chemistry, Damghan University of Basic Science) ;
  • Sharifian, Ali (School of Chemistry, Damghan University of Basic Science) ;
  • Behniafar, Hossein (School of Chemistry, Damghan University of Basic Science)
  • Published : 2008.10.20

Abstract

The relationship between thermal decomposition temperature and structure of a new data set of eighty monomers of different polymers were studied by multiple linear regression (MLR). The stepwise method was used in order to variable selection. The best descriptors were selected from over 1400 descriptors including; topological, geometrical, electronic and hybrid descriptors. The effect of number of descriptors on the correlation coefficient (R) and F-ratio were considered. Two models were suggested, one model having four descriptors ($R^2$ = 0.894, $Q^2_{cv}$ = 0.900, F = 172.1) and other model involving 13 descriptors ($R^2$ = 0.956, $Q^2_{cv}$ = 0.956, F = 125.4).

Keywords

References

  1. Mattioni, B. E.; Jurs, P. C. J. Chem. Inf. Comput. Sci. 2002, 42, 232 https://doi.org/10.1021/ci010062o
  2. Liu, A.; Wang, X.; Wang, L.; Wang, H.; Wang, H. Eur. Polym. J. 2007, 43, 989 https://doi.org/10.1016/j.eurpolymj.2006.12.029
  3. Afantitis, A.; Melagraki, G.; Sarimveis, H.; Koutentis, P. A.; Markopoulos, J.; Igglessi-Markopoulou, O. Polymer 2006, 47, 3240 https://doi.org/10.1016/j.polymer.2006.02.060
  4. Gharagheizi, F. Comp. Mater. Sci. 2007, 40, 159 https://doi.org/10.1016/j.commatsci.2006.11.010
  5. Xua, J.; Chenb, B.; Zhang, Q.; Guob, B. Polymer 2004, 45, 8651 https://doi.org/10.1016/j.polymer.2004.10.057
  6. Yu, X.; Yi, B.; Xie, Z.; Wang, X.; Liu, F. Chemometr. Intell. Lab. 2007, 87, 247 https://doi.org/10.1016/j.chemolab.2007.03.001
  7. Yu, X.; Xie, Z.; Yi, B.; Wang, X.; Liu, F. Eur. Polym. J. 2007, 43, 818 https://doi.org/10.1016/j.eurpolymj.2006.12.031
  8. Bicerano, J. Prediction of Polymer Properties. 2nd ed.; Marcelar Dekker Inc.: New York, 1996
  9. Flynn, J. H. J. Therm. Anal. 1988, 34, 367 https://doi.org/10.1007/BF01913405
  10. van Krevelen, D. W. Properties of Polymers. 3rd ed.; Elsevier: Amsterdam, 1990
  11. Sun, H.; Tang, Y. W.; Wu, G. S.; Zhang, F. S.; Chen, X. Q. Comput. Appl. Chem. 2003, 20, 210
  12. Sun, H.; Tang, Y. W.; Wu, G. S.; Zhang, F. S.; Chen, X. Q. Comp. Appl. Chem. 2003, 20, 381
  13. Yu, X.; Xie, Z.; Yi, B.; Wang, X.; Liu, F. Eur. Polym. J. 2007, 43, 818 https://doi.org/10.1016/j.eurpolymj.2006.12.031
  14. Katritzky, A. R.; Sild, S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 8, 1171
  15. Behniafar, H.; Haghighat, S. Eur. Polym. J. 2006, 42, 3236 https://doi.org/10.1016/j.eurpolymj.2006.09.004
  16. Behniafar, H.; Akhlaghinia, B.; Habibian, S. Eur. Polym. J. 2005, 41, 1071 https://doi.org/10.1016/j.eurpolymj.2004.12.001
  17. Behniafar, H. J. Appl. Polym. Sci. 2006, 101, 869 https://doi.org/10.1002/app.23483
  18. Behniafar, H.; Khaje-Mirzai, A. A.; Beit-Saeed, A. Polym. Int. 2007, 56, 74 https://doi.org/10.1002/pi.2114
  19. Banihashemi, A.; Behniafar, H. Polym. Int. 2003, 52, 1136 https://doi.org/10.1002/pi.1205
  20. Behniafar, H.; Habibian, S. Polym. Int. 2005, 54, 1134 https://doi.org/10.1002/pi.1816
  21. Behniafar, H.; Banihashemi, A. Eur. Polym. J. 2004, 40, 1409 https://doi.org/10.1016/j.eurpolymj.2004.02.006
  22. Behniafar, H.; Jafari, A. J. Appl. Polym. Sci. 2006, 100, 3203 https://doi.org/10.1002/app.23712
  23. Behniafar, H. J. Macromol. Sci. Pur. Appl. Chem. 2006, 43, 813 https://doi.org/10.1080/10601320600599033
  24. Behniafar, H.; Haghighat, S.; Farzaneh, S. Polymer 2005, 46, 4627 https://doi.org/10.1016/j.polymer.2005.03.067
  25. Behniafar, H.; Banihashemi, A. Polym. Int. 2004, 53, 2020 https://doi.org/10.1002/pi.1620
  26. Motamedi, M.; Bathaie, S. Z.; Hemmateenejad, B.; Ajloo, D. J. Mol. Structure (Theochem) 2004, 678, 163 https://doi.org/10.1016/j.theochem.2004.02.016
  27. HyperChem Release 7.5 for Windows, Molecular Modeling System; Hypercube, Inc.: 2002
  28. Todechini, R.; Consoni, V. Handbook of Molecular Descriptors; Wiley VCH: 2000
  29. Talete srl, Dragon for Windows (Software for molecular Descriptor Calculations), Version 5.4-2006
  30. Efron, B. J. Am. Stat. Assoc. 1983, 78, 316 https://doi.org/10.2307/2288636
  31. Efroymson, M. A. Multiple Regression Analysis in Mathematical Methods for Digital Computers; Ralston, A., Wilf, H. S., Eds.; Wiley; New York, 1960
  32. Osten, D. W. J. Chemom. 1998, 2, 39 https://doi.org/10.1002/cem.1180020106
  33. Tropsha, A.; Gramatica, P.; Gombar, V. K. Quant. Struct. Activ. Relat. 2003, 22, 1
  34. Golbraikh, A.; Tropsha, A. J. Mol. Graphics Model 2002, 20, 269 https://doi.org/10.1016/S1093-3263(01)00123-1
  35. Brian, E. M.; Peter, C. J. J. Chem. Inf. Comput. Sci. 2002, 42, 232 https://doi.org/10.1021/ci010062o
  36. Efron, B. J. Am. Stat. Assoc. 1983, 78, 316 https://doi.org/10.2307/2288636
  37. Efroymson, M. A. Multiple Regression Analysis in Mathematical Methods for Digital Computers; Ralston, A., Wilf, H. S., Eds.; Wiley: New York, 1960

Cited by

  1. Review of Existing QSAR/QSPR Models Developed for Properties Used in Hazardous Chemicals Classification System vol.51, pp.49, 2012, https://doi.org/10.1021/ie301079r
  2. QSPR prediction of thermal decomposition property of non-vinyl polymers having α-amino acids moieties vol.70, pp.2, 2013, https://doi.org/10.1007/s00289-013-0906-3
  3. Evaluations of thermal decomposition properties for optically active polymers based on support vector machine vol.116, pp.2, 2014, https://doi.org/10.1007/s10973-013-3587-0
  4. Composites based on CB/CF/Ag filled EPDM/NBR rubber blends with high conductivity vol.132, pp.4, 2014, https://doi.org/10.1002/app.41357
  5. -chromen- 2-one-modified urea–formaldehyde vol.27, pp.5, 2014, https://doi.org/10.1177/0892705712453156
  6. Optimal descriptors as a tool to predict the thermal decomposition of polymers vol.52, pp.5, 2014, https://doi.org/10.1007/s10910-014-0323-3
  7. Methods for calculating the physical properties of polymers vol.5, pp.2, 2015, https://doi.org/10.1134/S2079978015020016
  8. Forecasting investigation of mode fire hazard of electrical overload of cable lines vol.82, pp.2100-014X, 2015, https://doi.org/10.1051/epjconf/20158201031
  9. Composites based on carbon black reinforced NBR/EPDM rubber blends vol.45, pp.1, 2008, https://doi.org/10.1016/j.compositesb.2012.05.020
  10. (Mg rich primer-powder topcoat) coating system for the corrosion protection of Al alloys vol.102, pp.2, 2008, https://doi.org/10.1016/j.porgcoat.2016.04.047
  11. QSAR/QSPR in Polymers : Recent Developments in Property Modeling vol.5, pp.1, 2008, https://doi.org/10.4018/ijqspr.2020010105