Predicting solubility of fullerene C60 in diverse organic solvents using norm indexes

Fullerene (C-60) is playing an important role in nanomaterial. The solubility of C-60 in various organic solvents (logs) is one of the most considerable properties, which markedly influences the extraction, purification and the subsequent organic functionalization for C-60. A quantitative structure-property relationship (QSPR) model was developed to predict logS of C-60 in diverse organic solvents with our previously proposed norm indexes. Results suggested that this model could give satisfactory prediction effect. The squared correlation coefficient for training set (R-training(2)), test set (R-test(2)), the leave-one-out cross validation (Q(2)) and the overall mean absolute error (MAE) were 03798, 0.9327, 0.8933 and 0.2951, respectively. Results of comparison with other references' methods indicated that this model could effectively improve the accuracy and predictive ability for predicting log of C-60 in organic solvents with diverse structures. (C) 2016 Published by Elsevier B.V.