BECAS
SAAVEDRA REYES Laura Marcela
artículos
Título:
QSPR Studies on Refractive Indices of Structurally Heterogeneous Polymers
Autor/es:
PABLO DUCHOWICZ; SILVINA E. FIORESSI; DANIEL E. BACELO; LAURA M. SAAVEDRA; ALLA P. TOROPOVA; ANDREY A. TOROPOV
Revista:
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014
ISSN:
0169-7439
Resumen:
We develop 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 is investigated by considering 1-5 monomeric repeating units. The established equations are 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 is also performed to published results from the literature. The developed QSPR could be useful for assisting the development of new polymeric materials.
