Toropova, Alla P.; Toropov, Andrey A.; Kudyshkin, Valentin O.; Leszczynska, Danuta; Leszczynski, Jerzy Optimal descriptors as a tool to predict the thermal decomposition of polymers. (English) Zbl 1311.92225 J. Math. Chem. 52, No. 5, 1171-1181 (2014). Summary: Quantitative structure-property relationship for the thermal decomposition of polymers is suggested. The data on architecture of monomers is used to represent polymers. The structures of monomers are represented by simplified molecular input-line entry system. The average statistical quality of the suggested quantitative structure-property relationships for prediction of molar thermal decomposition function \(\mathbf Y_{\mathrm d,1/2}\) is the following: \(\mathrm r^2=0.970\pm 0.01\) and \(\mathrm{RMSE}=4.71\pm 1.01\) \((\mathrm K\times\mathrm{kg}\times\mathrm{mol}^{-1})\). MSC: 92E20 Classical flows, reactions, etc. in chemistry 65C05 Monte Carlo methods Keywords:QSPR; Monte Carlo method; polymer; thermal decomposition PDFBibTeX XMLCite \textit{A. P. Toropova} et al., J. Math. Chem. 52, No. 5, 1171--1181 (2014; Zbl 1311.92225) Full Text: DOI References: [1] Tyng, LY; Ramli, MR; Othman, MBH; Ramli, R.; Ishak, ZAM; Ahmad, Z., No article title, Polym. Int., 62, 382-389 (2013) · doi:10.1002/pi.4315 [2] Mallakpour, S.; Hatami, M.; Golmohammadi, H., No article title, Polym. Bull., 70, 715-732 (2013) · doi:10.1007/s00289-013-0906-3 [3] Ajloo, D.; Sharifian, A.; Behniafar, H., No article title, Bull. Korean Chem. Soc., 29, 2009-2016 (2008) · doi:10.5012/bkcs.2008.29.10.2009 [4] Su, YC; Chen, WC; Chang, FC, No article title, J. Appl. Polym. Sci., 94, 932-940 (2004) · doi:10.1002/app.20974 [5] Thamizharasi, S.; Gnanasundaram, P., No article title, Indian J. Chem. Sec. A Inorg. Phys. Theor. Anal. Chem., 40, 288-292 (2001) [6] Yu, X.; Xie, Z.; Yi, B.; Wang, X.; Liu, F., No article title, Eur. Polym. J., 43, 818-823 (2007) · doi:10.1016/j.eurpolymj.2006.12.031 [7] Le, T.; Epa, VC; Burden, FR; Winkler, DA, No article title, Chem. Rev., 112, 2889-2919 (2012) · doi:10.1021/cr200066h [8] Yu, X.; Liu, W.; Liu, F.; Wang, X., No article title, J. Mol. Model., 14, 1065-1070 (2008) · doi:10.1007/s00894-008-0339-3 [9] Yu, XL; Yi, B.; Wang, XY, No article title, J. Theor. Comput. Chem., 7, 953-963 (2008) · doi:10.1142/S0219633608004416 [10] Toropov, AA; Balakhonenko, OI; Nurgaliev, IN; Voropaeva, NL; Ruban, IN; Rashidova, SSh, No article title, Rev. Roum. Chim., 48, 821-828 (2003) [11] Yu, XL; Yu, WH; Wang, XY, No article title, J. Struct. Chem., 50, 821-826 (2010) · doi:10.1007/s10947-009-0123-y [12] Xu, J.; Liu, H.; Li, W.; Zou, H.; Xu, W., No article title, Macromol. Theory Simul., 17, 470-477 (2008) · doi:10.1002/mats.200800063 [13] Adams, N., No article title, Adv. Polym. Sci., 225, 107-149 (2010) · doi:10.1007/12_2009_18 [14] Xu, J.; Wang, L.; Zhang, H.; Shen, X.; Liang, G., No article title, J. Appl. Polym. Sci., 123, 356-364 (2012) · doi:10.1002/app.34255 [15] Toropov, AA; Kudyshkin, VO; Voropaeva, NL; Ruban, IN; Rashidova, SSh, No article title, J. Struct. Chem., 45, 945-950 (2004) · doi:10.1007/s10947-005-0084-8 [16] Toropov, AA; Kudyshkin, VO; Voropaeva, NL; Ruban, IN; Rashidova, SSh, No article title, Polym. Sci., 43, 760-763 (2001) [17] Nurgaliev, IN; Toropov, AA; Kudyshkin, VO; Ruban, IN; Voropaeva, NL; Rashidova, SSh, No article title, J. Struct. Chem., 47, 362-366 (2006) · doi:10.1007/s10947-006-0307-7 [18] Toropov, AA; Kudyshkin, VO; Voropaeva, NL; Ruban, IN; Rashidova, SSh, No article title, Polym. Sci. Ser. B, 43, 116-119 (2001) [19] A.A. Toropov, B.F. Rasulev, J. Leszczynski, QSAR modeling of acute toxicity by balance of correlations. Bioorg. Med. Chem. 16, 5999-6008 (2008) · doi:10.1016/j.bmc.2008.04.055 [20] Toropova, AP; Toropov, AA; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J., No article title, J. Comput. Chem., 32, 2727-2733 (2011) · doi:10.1002/jcc.21848 [21] Toropov, AA; Toropova, AP; Puzyn, T.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J., No article title, Chemosphere, 92, 31-37 (2013) · doi:10.1016/j.chemosphere.2013.03.012 [22] Roy, PP; Roy, K., No article title, Chem. Biol. Drug Des., 73, 442-455 (2009) · doi:10.1111/j.1747-0285.2009.00791.x This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.