POSTER PRESENTATION Open Access

Determination of selected cetyltrimethylammoniumhalide parameters by molecular modeling. Study oftheir adsorption on montmorilloniteBekhelifa Leila, Zizi Zahia*, Hallouch Mustapha, BenAhmed Abdellatif

From 9th German Conference on ChemoinformaticsFulda, Germany. 10-12 November 2013

There are new chemical substances that increase thestrength of washing products such as surfactants. How-ever, these products are not biodegradable and can allbe found in surface water, groundwater. Cationic surfac-tants are one of the pollutants of greatest danger toman is his environment. Therefore, we have determinedsome parameters of three cationic surfactants by mole-cular modeling, using the CHEM 3D bio. We, therefore,optimized geometries and minimized the energy ofcetyltrimethylammonium chloride (CTAC), the cetyltri-methylammonium bromide (CTAB) and cetyltrimethy-lammonium iodide (CTAI) by molecular mechanics. wecalculated the size of these molecules and their molecu-lar partition coefficients and their ovalities using mole-cular dynamics. The results showed that the threepollutants are adsorbed on Mt (natural), Mt (Mg) andMt (Ca) and are not adsorbed on Mt (Na). Mt (K) canadsorb only CTAC. The values of the partition coeffi-cient of the three surfactants are equal to unity. Thecationic surfactants studied are highly hydrophilic andspend very little through a membrane. Al so, thesevalues showed that these surfactants are much moresoluble in water than in octanol. Both surfactants,CTAB and CTAI have the highest ovality values. Theycan therefore more easily approach a spheric or cylind-ric form. CTAC has the lowest ovality, it presents moredifficulty to approach a spherical or cylindrical shape.

Published: 11 March 2014

doi:10.1186/1758-2946-6-S1-P1Cite this article as: Leila et al.: Determination of selectedcetyltrimethylammonium halide parameters by molecular modeling. Studyof their adsorption on montmorillonite. Journal of Cheminformatics 20146(Suppl 1):P1.

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* Correspondence: z_zahia@yahoo.comLaboratory of Materials and Catalysis, Chemistry Department, Faculty ofSciences, Hai larbi Ben M’hidi BP 89 University of Sidi- Bel – Abbes; SIDI BELABBES, 22000, Algeria

Leila et al. Journal of Cheminformatics 2014, 6(Suppl 1):P1http://www.jcheminf.com/content/6/S1/P1

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