QSPR studies on refractive indices of structurally heterogeneous polymers

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 investiga...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Duchowicz, P.R., Fioressi, S.E., Bacelo, D.E., Saavedra, L.M., Toropova, A.P., Toropov, A.A.
Formato: JOUR
Materias:
CORAL software
Graph theory
Monte Carlo method
Polymer
QSPR theory
Refractive index
poly(1 methylethylene)
poly(1,1 dichloroethylene)
poly(2,3 dibromopropyl methacrylate)
poly(ethylmethylene)
poly(para xylylene)
poly(pentabromophenyl methacrylate)
poly(pentadecafluorooctyl acrylate)
polyethylene
polymer
polysulfone
polyvinyl alcohol
unclassified drug
Article
conformation
controlled study
mathematical model
predictive value
quantitative structure property relation
refraction index
structure analysis
validation study
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01697439_v140_n_p86_Duchowicz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © 2014 Elsevier B.V.

Ejemplares similares