QSPR studies on refractive indices of structurally heterogeneous polymers
| Autor: | Alla P. Toropova, Daniel E. Bacelo, Pablo R. Duchowicz, Silvina E. Fioressi, Andrey A. Toropov, Laura M. Saavedra |
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| Rok vydání: | 2015 |
| Předmět: |
chemistry.chemical_classification
QSPR THEORY Computer science Físico-Química Ciencia de los Polímeros Electroquímica Process Chemistry and Technology Monte Carlo method Ciencias Químicas POLYMER Polymer GRAPH THEORY Computer Science Applications Analytical Chemistry chemistry CORAL SOFTWARE REFRACTIVE INDEX Statistical physics Refractive index Algorithm CIENCIAS NATURALES Y EXACTAS Spectroscopy Software |
| Zdroj: | Chemometrics and Intelligent Laboratory Systems. 140:86-91 |
| ISSN: | 0169-7439 |
| Popis: | 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. Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Cs.exactas y Naturales. Departamento de Quimica; Argentina Fil: Saavedra Reyes, Laura Marcela. Universidad Nacional de la Plata. Facultad de Ciencias Exactas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Toropova, Alla P.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia Fil: Toropov, Andrey A.. Irccs-Istituto Di Ricerche Farmacologiche Mario Negri; Italia |
| Databáze: | OpenAIRE |
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