CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives.
Quantitative structure-property relationships (QSPRs) between the molecular structure of [C(60)] and [C(70)] fullerene derivatives and their solubility in chlorobenzene (mg/mL) have been established by means of CORAL (CORrelations And Logic) freeware. The CORAL models are based on representation of the molecular structure by simplified molecular input line entry system (SMILES). Three random splits into the training and the external validation sets have been examined. The ranges of statistical characteristics of these models are as follows: n = 18, r (2) = 0.748-0.815, s = 15.1 -17.5 (mg/mL), F = 47-71 (training set); n = 9, r (2) = 0.806-0.936, s = 12.5-17.5 (mg/mL), F = 29-103 (validation set).
Toropova
Alla P
AP
Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy.
Toropov
Andrey A
AA
Benfenati
Emilio
E
Gini
Giuseppina
G
Leszczynska
Danuta
D
Leszczynski
Jerzy
J
D002722:Chlorobenzenes / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry*; D008128:Logic; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D012995:Solubility
D002722:Chlorobenzenes; D037741:Fullerenes; C069836:fullerene C70; C031294:chlorobenzene; C069837:fullerene C60