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Int. J. Mol. Sci. 2007, 8(8), 842-863; doi:10.3390/i8080842

A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity

1
Institute of Chemistry Timişoara of the Romanian Academy, 24 Mihai Viteazul Avenue, RO-300223, Timişoara, Romania
2
Laboratory of Biochemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
3
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
*
Author to whom correspondence should be addressed.
Received: 25 July 2007 / Revised: 15 August 2007 / Accepted: 17 August 2007 / Published: 23 August 2007
(This article belongs to the Special Issue Ionic Liquids)
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Abstract

Within the recently launched the spectral-structure activity relationship (S-SAR)analysis, the vectorial anionic-cationic model of a generic ionic liquid is proposed, alongwith the associated algebraic correlation factor in terms of the measured and predictedactivity norms. The reliability of the present scheme is tested by assessing the Hanschfactors, i.e. lipophylicity, polarizability and total energy, to predict the ecotoxicityendpoints of wide types of ionic liquids with ammonium, pyridinium, phosphonium,choline and imidazolium cations on the aquatic bacteria Vibrio fischeri. The results, whileconfirming the cationic dominant influence when only lipophylicity is considered,demonstrate that the anionic effect dominates all other more specific interactions. It wasalso proved that the S-SAR vectorial model predicts considerably higher activity for theionic liquids than for its anionic and cationic subsystems separately, in all consideredcases. Moreover, through applying the least norm-correlation path principle, the completetoxicological hierarchies are presented, unfolding the ecological rules of combined cationicand anionic influences in ionic liquid toxicity. View Full-Text
Keywords: S-SAR; vectorial summation; algebraic correlation factor; the least path principle. S-SAR; vectorial summation; algebraic correlation factor; the least path principle.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Lacrămă, A.-M.; Putz, M.V.; Ostafe, V. A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity. Int. J. Mol. Sci. 2007, 8, 842-863.

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