TY - JOUR
T1 - Additive InChI-based optimal descriptors
T2 - QSPR modeling of fullerene C 60 solubility in organic solvents
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, Emilio
AU - Leszczynska, Danuta
AU - Leszczynski, Jerzy
PY - 2009/10
Y1 - 2009/10
N2 - Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred
2 = 0.9315, s = 0.348, F = 437 (test set).
AB - Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 92, r2 = 0.9447, Q2 = 0.9418, s = 0.253, standard deviation of error of prediction (SDEP) = 0.258, F = 1, 538 (training set) and n = 30, r2 = 0.9398, Rpred
2 = 0.9315, s = 0.348, F = 437 (test set).
KW - Fullerene C solubility
KW - InChI
KW - QSPR
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U2 - 10.1007/s10910-008-9514-0
DO - 10.1007/s10910-008-9514-0
M3 - Article
AN - SCOPUS:70350155717
VL - 46
SP - 1232
EP - 1251
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
SN - 0259-9791
IS - 4
ER -