QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

Abstract

A predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 370 solvents commonly used in the processing and analysis of polymers is presented, using as chemical information descriptors the simplified molecular input line entry system (SMILES). The model employs a flexible molecular descriptor and a conformation-independent approach. Various well-known techniques, such as the use of an external test set of compounds, the cross-validation method, and Y-randomization were used to test and validate the established equations. The predicted values were finally compared with published results from the literature. The simple model proposed correlates the refractive index values with good accuracy, and it is not dependent on 3D-molecular geometries.

Keywords:

• QSPR theory
• polymer
• refractive index
• graph theory
• CORAL method

Acknowledgements

We thank the financial support provided by the National Research Council of Argentina (CONICET) PIP11220100100151 project and to Ministerio de Ciencia, Tecnología e Innovación Productiva for the electronic library facilities. WC acknowledges the support of the AGMUS-QNCN Sunday Research Academy.

Disclosure statement

No potential conflict of interest was reported by the authors.