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

ABSTRACT

The glass transition temperature, T_g, is one of the most important properties of amorphous polymers. The ability to predict the T_g 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 T_g, 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 T_g since three-dimensional descriptors are not required.

KEYWORDS:

• Computational techniques
• computer modeling and simulation
• glass transitions
• halogenated polymers
• QSPR

Additional information

Funding

The authors thank the National Research Council of Argentina (CONICET) and INIFTA (CONICET, UNLP) for financial support. Pablo R. Duchowicz acknowledges the financial support from the National Research Council of Argentina (CONICET) PIP11220130100311 project and to Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities.