Author/Authors :
Toropova، A. P. نويسنده IRCCS-Istituto di Ricerche Farmacologiche Mario Negri,Via LaMasa 19,Milano, Italy , , Toropov، A. A. نويسنده IRCCS-Istituto di Ricerche Farmacologiche Mario Negri,Via LaMasa 19,Milano, Italy , , Veselinovic، J. B. نويسنده University of Ni?, Faculty of Medicine, Department of Chemistry, Ni?, Serbia , , Veselinovic، A. M. نويسنده University of Ni?, Faculty of Medicine, Department of Chemistry, Ni?, Serbia , , Benfenati، E. نويسنده , , Leszczynska، D. نويسنده Interdisciplinary Nanotoxicity Center,Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, Jackson,MS 39217-0510, USA , , Leszczynski، J. نويسنده InterdisciplinaryNanotoxicityCenter, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson,MS 39217,USA ,
Abstract :
The dispersibility of graphene ismodeled as amathematical function of themolecular
structure of solvent represented by simplified molecular input-line entry systems (SMILES) together
with the graph of atomic orbitals (GAO). TheGAOismolecular graph where atomic orbitals e.g. 1s1,
2p4, 3d7 etc., are vertexes of the graph instead of the chemical elements used as the graph vertexes in
the traditionally used molecular graph (hydrogen suppressed molecular graph or hydrogen filled
molecular graph). The optimal descriptors calculated with theMonte Carlomethodwere used to build
up one variable correlations "descriptor- dispersibility". The CORAL software is used as a tool to
build up themodel. Based on the results of calculations the structural features which are promoters of
increase or those which are promoters of decrease of the dispersibility are detected and discussed.
The predictive potential of the used approach is checked up with three random and non identical
splits of available data into the training, calibration, and validation (invisible during building up the
model) sets. The statistics for external validation sets are the following: n=11, r2=0.6379, s=0.392 (split
1); n=8, r2=0.7308, s=0.378 (split 2); and n=5, r2=0.7797, s=0.504 (split 3).
