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...
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2015
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01697439_v140_n_p86_Duchowicz http://hdl.handle.net/20.500.12110/paper_01697439_v140_n_p86_Duchowicz |
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paper:paper_01697439_v140_n_p86_Duchowicz2023-06-08T15:18:28Z QSPR studies on refractive indices of structurally heterogeneous polymers 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 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. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01697439_v140_n_p86_Duchowicz http://hdl.handle.net/20.500.12110/paper_01697439_v140_n_p86_Duchowicz |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 QSPR studies on refractive indices of structurally heterogeneous polymers |
| topic_facet |
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 |
| description |
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. |
| title |
QSPR studies on refractive indices of structurally heterogeneous polymers |
| title_short |
QSPR studies on refractive indices of structurally heterogeneous polymers |
| title_full |
QSPR studies on refractive indices of structurally heterogeneous polymers |
| title_fullStr |
QSPR studies on refractive indices of structurally heterogeneous polymers |
| title_full_unstemmed |
QSPR studies on refractive indices of structurally heterogeneous polymers |
| title_sort |
qspr studies on refractive indices of structurally heterogeneous polymers |
| publishDate |
2015 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01697439_v140_n_p86_Duchowicz http://hdl.handle.net/20.500.12110/paper_01697439_v140_n_p86_Duchowicz |
| _version_ |
1768543748838391808 |