Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationshi...

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Autores principales:	Mercader, A.G., Bacelo, D.E., Duchowicz, P.R.
Formato:	JOUR
Materias:	Computational techniques computer modeling and simulation glass transitions halogenated polymers QSPR Encoding (symbols) Forecasting Glass Halogenation Polymers Signal encoding Temperature Computational technique Computer modeling and simulation Halogenated polymers Molecular descriptors Predictive abilities Quantitative structures Three-dimensional descriptors Glass transition
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_1023666X_v22_n7_p639_Mercader
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_1023666X_v22_n7_p639_Mercader
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spelling	todo:paper_1023666X_v22_n7_p639_Mercader2023-10-03T15:56:51Z Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships Mercader, A.G. Bacelo, D.E. Duchowicz, P.R. Computational techniques computer modeling and simulation glass transitions halogenated polymers QSPR Encoding (symbols) Forecasting Glass Halogenation Polymers Signal encoding Temperature Computational technique Computer modeling and simulation Halogenated polymers Molecular descriptors Predictive abilities QSPR Quantitative structures Three-dimensional descriptors Glass transition The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationships analysis of Tg, in this case a new set of halogenated polymers was used for this purpose. In addition, to corroborate our previous findings, the best way to encode the polymers structure for this type of studies was further tested finding that the optimal option is once more to use three monomeric units. The best linear model constructed from 153 molecular structures incorporated seven molecular descriptors and showed excellent predictive ability. Furthermore, the method showed to be very simple and straightforward for the prediction of Tg since three-dimensional descriptors are not required. © 2017 Taylor & Francis. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1023666X_v22_n7_p639_Mercader
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Computational techniques computer modeling and simulation glass transitions halogenated polymers QSPR Encoding (symbols) Forecasting Glass Halogenation Polymers Signal encoding Temperature Computational technique Computer modeling and simulation Halogenated polymers Molecular descriptors Predictive abilities QSPR Quantitative structures Three-dimensional descriptors Glass transition
spellingShingle	Computational techniques computer modeling and simulation glass transitions halogenated polymers QSPR Encoding (symbols) Forecasting Glass Halogenation Polymers Signal encoding Temperature Computational technique Computer modeling and simulation Halogenated polymers Molecular descriptors Predictive abilities QSPR Quantitative structures Three-dimensional descriptors Glass transition Mercader, A.G. Bacelo, D.E. Duchowicz, P.R. Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
topic_facet	Computational techniques computer modeling and simulation glass transitions halogenated polymers QSPR Encoding (symbols) Forecasting Glass Halogenation Polymers Signal encoding Temperature Computational technique Computer modeling and simulation Halogenated polymers Molecular descriptors Predictive abilities QSPR Quantitative structures Three-dimensional descriptors Glass transition
description	The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationships analysis of Tg, in this case a new set of halogenated polymers was used for this purpose. In addition, to corroborate our previous findings, the best way to encode the polymers structure for this type of studies was further tested finding that the optimal option is once more to use three monomeric units. The best linear model constructed from 153 molecular structures incorporated seven molecular descriptors and showed excellent predictive ability. Furthermore, the method showed to be very simple and straightforward for the prediction of Tg since three-dimensional descriptors are not required. © 2017 Taylor & Francis.
format	JOUR
author	Mercader, A.G. Bacelo, D.E. Duchowicz, P.R.
author_facet	Mercader, A.G. Bacelo, D.E. Duchowicz, P.R.
author_sort	Mercader, A.G.
title	Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
title_short	Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
title_full	Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
title_fullStr	Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
title_full_unstemmed	Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
title_sort	different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
url	http://hdl.handle.net/20.500.12110/paper_1023666X_v22_n7_p639_Mercader
work_keys_str_mv	AT mercaderag differentencodingalternativesforthepredictionofhalogenatedpolymersglasstransitiontemperaturebyquantitativestructurepropertyrelationships AT bacelode differentencodingalternativesforthepredictionofhalogenatedpolymersglasstransitiontemperaturebyquantitativestructurepropertyrelationships AT duchowiczpr differentencodingalternativesforthepredictionofhalogenatedpolymersglasstransitiontemperaturebyquantitativestructurepropertyrelationships
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Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

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