Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1180625 | Chemometrics and Intelligent Laboratory Systems | 2015 | 6 Pages |
•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.