Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 140, Issue -, Pages 86-91Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemolab.2014.11.008
Keywords
QSPR theory; Polymer; Refractive index; Graph theory; Monte Carlo method; CORAL software
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Funding
- National Research Council of Argentina (CONICET) [PIP11220100100151]
- EC project NANOPUZZLES [309837]
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We developed a predictive Quantitative Structure-Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most appropriate polymer structure representation was investigated by considering 1-5 monomeric repeating units. The established equations were validated and tested through various well-known techniques, such as the use of an external test set of compounds, the Cross-Validation method, Y-Randomization and Applicability Domain, and finally a comparison was also performed to published results from the literature. The developed QSPR could be useful for assisting the development of new polymeric materials. (C) 2014 Elsevier B.V. All rights reserved.
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