Mol2Net, 2015, 1(Section C), pages 1-9, Proceedings 1 http://sciforum.net/conference/mol2net-1 Mol2Net CORAL: The Dispersion of SWNTs in Different Organic Solvents Alla P. Toropova, Andrey A. Toropov* IRCCS, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, 20156, Via La Masa 19, Milano, Italy *To whom correspondence should be addressed: E-mail: andrey.toropov@marionegri.it Tel: +39 02 3901 4595 Fax: +3902 3901 4735 (AAT)。 Published: 4 December 2015 Abstract: Single-walled carbon nanotubes (SWNTs) are group of new substances with specific cylindrical architecture of their molecules. The dispersion of SWNTs in different organic solvents is parameter that can be valuable information for development of nanomaterials. The CORAL software is a tool to build up model for different endpoints using the Monte Carlo technique. In this work, the ability of the CORAL software to be a tool to predict dispersion of SWCTs in different organic solvents demonstrated. Keywords: QSPR; Monte Carlo method; SMILES; Validation; Domain of applicability; CORAL software 1. Introduction The development of nanotechnology indicates that use of carbon nanotubes (CNTs), in general, and single-walled nanotubes (SWNTs), in particular, gives attractive possibilities for chemical technology [1], biochemistry [2], and medicine [3]. The dispersibility of SWNTs in various solvents is important physicochemical characteristics [4] from point of view of technology [5, 6]. The theoretical approaches to predict of the endpoint for different solvents developed and described in the literature [5, 6]. Apparently, however, similar studies based on the quantitative structure – property / activity relationships (QSPRs/QSARs) [7-10] be continued. In particular, this work dedicated to search for a new alternative approaches to predict the dispersibility of SWNTs in organic solvents using the Monte Carlo method [11, 12]. 2. Method 2.1. Data The dispersibility of SWNTs in a series of 29 different organic solvents taken in the literature [5, 6]. The endpoint is decimal logarithm of dispersibility Cmax expressed in mg/mL. Three random splits into the visible SciForum