QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors
Silvina E. Fioressi, Daniel E. Bacelo, W.P. Cui, Laura M. Saavedra, Pablo R. Duchowicz · SAR and QSAR in environmental research · 2015
S.E. Fioressia*, D.E. Baceloa, W.P. Cuib, L.M. Saavedrac & P.R. Duchowiczca Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Buenos Aires, Argentinab Qiannan Normal College Nationalities, Duyun, Chinac Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), La Plata, Argentina* Corresponding author. Email: [email protected] 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.