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Quantitative structure‐property relationships studies on free‐radical polymerization chain‐transfer constants for styrene
Author(s) -
Xu Jie,
Wang Lei,
Zhang Hui,
Shen Xiaolin,
Liang Guijie
Publication year - 2011
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.34255
Subject(s) - quantitative structure–activity relationship , chain transfer , polymerization , styrene , multilinear map , chain (unit) , radical polymerization , test set , materials science , biological system , chemistry , computational chemistry , copolymer , computer science , organic chemistry , mathematics , artificial intelligence , stereochemistry , polymer , physics , astronomy , pure mathematics , biology
Quantitative structure‐property relationships (QSPR) studies were performed for kinetic chain‐transfer constants of 90 agents on styrene polymerization at 60°C. By using stepwise multilinear regression analysis (MLRA) and artificial neural network (ANN), linear and nonlinear models containing seven descriptors were obtained with R 2 of 0.7866 and 0.8661 for the training set, respectively. The reliability of the proposed models was validated through the test set. The descriptors involved in the models are related to the molecular conformational changes and some functional groups. As these descriptors are directly calculated from the molecular structure, the proposed models can be employed to estimate the chain‐transfer constants for styrene. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2011