QSPR studies on refractive indices of structurally heterogeneous polymers

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.