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

Prediction of cohesion energy of polymers using topological indices (in English)

Polimery 2009, No 1, 19


DOI: dx.doi.org/10.14314/polimery.2009.019

Summary

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.


Key words: cohesion energy, prediction, QSPR, polymers, topological index, multilinear regression analysis


e-mail: xujie0@ustc.edu


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

Prediction of cohesion energy of polymers using topological indices (in English)