QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers

PABLO R. DUCHOWICZ; FIORESSI, SILVINA; BACELO, DANIEL; LAURA M. SAAVEDRA; ALLA TOROPOVA; ANDEY TOROPOV

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 140 p. 86 - 91

0169-7439

We developed a predictive Quantitative Structure?Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. Themodel involves a singlemolecular 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, YRandomization 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.