QSPR studies on refractive indices of structurally heterogeneous polymers

• The refractive index of polymers was subjected to a Quantitative Structure–Property Relationship study.
• The most appropriate polymer structure representation was investigated on 234 structurally heterogeneous polymers.
• A conformation-independent representation of the chemical structure was used in the CORAL method.
• The proposed model predicts the refractive index with a good accuracy and compares favorably to previous published results.

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 li terature. The developed QSPR could be useful for assisting the development of new polymeric materials.