Prediction of cohesion energy of polymers using topological indices

J. Xu; B. Chen; H. Liang; W. Xu; W. Cui

Published : 2009-01-10

Vol. 54 No. 1 (2009)

Prediction of cohesion energy of polymers using topological indices

J. Xu B. Chen H. Liang W. Xu W. Cui

Abstract

The quantitative structure-property relationship (QSPR) study of the cohesion energy (Ecoh) values for a training set of 60 polymers was carried out using only topological indices as input parameters. A general four-parameter correlation was obtained to predict Ecoh values by stepwise multilinear regression analysis (MLRA), with squared correlation coefficient (R2) equal to 0.9775 and standard error of estimation (s) 2455J/mol. The mean relative error (MRE) of Ecoh prediction was 5.82%. The stability of the proposed model was validated using Leave-One-Out cross-validation, randomization experiments and external test set. The model requires only topological indices for the predictions and its advantage is relative ease in calculation of descriptors which makes it easy to apply.

Keywords

energia kohezji ; polimery ; wskaźnik topologiczny ; prognozowanie ; QSPR ; wieloliniowa analiza regresji cohesion energy ; prediction ; QSPR ; polymers ; topological index ; multilinear regression analysis

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Xu, J., Chen, B., Liang, H., Xu, W., & Cui, W. (2009). Prediction of cohesion energy of polymers using topological indices. Polimery, 54(1), 19–25. Retrieved from https://polimery.ichp.vot.pl/index.php/p/article/view/1172

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7. Lee S., Lee J. G., Lee H., Mumby S. J.: Polymer 1999, 40,5137.

8. Moolman F. S., Meunier M., Labuschagne P. W., Truter P.-A.: Polymer 2005,46, 6192.

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13. Afantitis A., Melagraki G., Sarinweis H., Koutentis P. A., Markopoulos J., Igglessi-Markopoulou O.: Polymer 2006, 47, 3240.

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16. Yu X., Wang X., Wang H., Li X., Gao J.: QSAR Comb. Sci. 2006,25,156.

17. Gao J., Wang X., Yu X., Li X., Wang H.: /. Mol. Model 2006,12,521.

18. Yu X., Wang X., Li X., Gao J., Wang H.: /. Polym. Sci. Part B: Polym. Phys. 2006, 44, 409.

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22. Mattioni B. E., Jurs P. C.: /. Chem. Inf. Comput. Sci. 2002,42, 232.

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24. Pogliani L.: Chem. Rev. 2000,100, 3827.

25. Zhong C., Yang C., Li Q.: Ind. Eng. Chem. Res. 2002, 41, 2826.

26. Xu J., Chen B.: /. Mol Model. 2005,12, 24.

27. Xu J., Liu L., Xu W., Zhao S., Zuo D.: /. Mol Graph. Model 2007, 26, 352.

28. Katritzky A., Sild S., Karelson M.: /. Chem. Inf. Com-put.Sci. 1998,38,1171.

29. Cao C., Lin Y: /. Chem. Inf. Comput. Sci. 2003,43, 643.

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J. Xu xujie0@ustc.edu

Affiliation
Ministry of Education, Wuhan University of Science & Engineering, Key Lab of Green Processing & Functionalisation of New Textile Materials, 430073 Wuhan, Hubei

B. Chen

H. Liang

W. Xu

W. Cui