화학공학소재연구정보센터
Chemical Physics Letters, Vol.457, No.4-6, 332-336, 2008
Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C-60 solubility in organic solvents
Optimal descriptors calculated with simplified molecular input line entry system have been used for modeling solubility of fullerene C-60 in organic solvents. This approach provides improvement over the previous models. Statistical characteristics of the developed model are: n=92, R-2=0.9372, Q(2)=0.9339, s=0.270, F=1342 (training set); n=28, R-2=0.9151, R-pred(2) 0: 9032, s=0.334, F=280 (test set). (c) 2008 Elsevier B. V. All rights reserved.