caa a22 4500 445878274 CHVBK 20180317145534.0 cr unu---uuuuu 170323e20110201xx s 000 0 eng 10.1007/s11030-010-9245-6 doi (NATIONALLICENCE)springer-10.1007/s11030-010-9245-6 CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives [Elektronische Daten] [Alla Toropova, Andrey Toropov, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski] Quantitative structure-property relationships (QSPRs) between the molecular structure of [C60] and [C70] 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). Springer Science+Business Media B.V., 2010 QSPR nationallicence SMILES nationallicence Fullerene nationallicence Solubility nationallicence Optimal descriptor nationallicence Toropova Alla Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut Toropov Andrey Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut Benfenati Emilio Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut Gini Giuseppina Department of Electronics and Information, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133, Milano, Italy aut Leszczynska Danuta Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St., 39217-0510, Jackson, MS, USA aut Leszczynski Jerzy Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, 39217, Jackson, MS, USA aut Molecular Diversity Springer Netherlands 15/1(2011-02-01), 249-256 1381-1991 15:1<249 2011 15 11030 https://doi.org/10.1007/s11030-010-9245-6 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-010-9245-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Toropova Alla Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut NATIONALLICENCE 700 1- Toropov Andrey Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut NATIONALLICENCE 700 1- Benfenati Emilio Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy aut NATIONALLICENCE 700 1- Gini Giuseppina Department of Electronics and Information, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133, Milano, Italy aut NATIONALLICENCE 700 1- Leszczynska Danuta Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St., 39217-0510, Jackson, MS, USA aut NATIONALLICENCE 700 1- Leszczynski Jerzy Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, 39217, Jackson, MS, USA aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/1(2011-02-01), 249-256 1381-1991 15:1<249 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer