INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
QSPR Studies on Refractive Indices of Solvents commonly used in Polymers´s chemistry
Autor/es:
FIORESSI, S. E.; BACELO, D. E.; SAAVEDRA, L. M.; DUCHOWICZ, P. R.
Revista:
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Lugar: Londres; Año: 2015 vol. 26 p. 499 - 506
ISSN:
1062-936X
Resumen:
A predictive Quantitative Structure?Property Relationship (QSPR) for the refractive indicesof 370 solvents commonly used in the processing and analysis of polymers is presented,using as chemical information descriptors the simplified molecular input line entry system(SMILES). The model employs a flexible molecular descriptor and a conformationindependentapproach. Various well-known techniques, such as the use of an external testset of compounds, the cross-validation method, and Y-randomization were used to test andvalidate the established equations. The predicted values were finally compared withpublished results from the literature. The simple model proposed correlates the refractiveindex values with good accuracy, and it is not dependent on 3D-molecular geometries.
