Literature DB >> 30090414

A QSPR approach to the ecotoxicity of ionic liquids (Vibrio fischeri) using VolSurf principal properties.

Alessio Paterno'1, Salvatore Scire1, Giuseppe Musumarra1.   

Abstract

Recently derived in silico structural descriptors for both IL cations and anions allowed the development of a QSPR model correlating ionic liquid structures to Vibrio fischeri toxicity using the partial least squares (PLS) approach. Interpretation of the PLS model confirmed the effect of IL cationic structural features such as the influence of cation side chain length, presence of heteroatoms, and non-aromaticity of the heterocyclic scaffold on toxicity. The PLS model also provided a quantitative evaluation of anion effects, previously not evidenced due to the structural similarity of the anions considered. A simple equation in which three descriptors (two for the cations and one for the anions) allow the prediction of Vibrio fischeri toxicity for over 8000 ILs is reported.

Entities:  

Year:  2016        PMID： 30090414      PMCID： PMC6062259          DOI： 10.1039/c6tx00071a

Source DB:  PubMed          Journal:  Toxicol Res (Camb)        ISSN： 2045-452X            Impact factor:   3.524


  25 in total

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Journal:  Mol Biosyst       Date:  2013-10

2.  Probing the importance of ionic liquid structure: a general ionic liquid effect on an S(N)Ar process.

Authors:  Eden E L Tanner; Rebecca R Hawker; Hon Man Yau; Anna K Croft; Jason B Harper
Journal:  Org Biomol Chem       Date:  2013-11-21       Impact factor: 3.876

3.  Evaluating the risk of phospholipidosis using a new multidisciplinary pipeline approach.

Authors:  Laura Goracci; Sandra Buratta; Lorena Urbanelli; Giuseppina Ferrara; Riccardo Di Guida; Carla Emiliani; Simon Cross
Journal:  Eur J Med Chem       Date:  2014-12-18       Impact factor: 6.514

4.  Design, synthesis and in vitro antitumour activity of new heteroaryl ethylenes.

Authors:  Cosimo G Fortuna; Vincenza Barresi; Carmela Bonaccorso; Giuseppe Consiglio; Salvatore Failla; Angela Trovato-Salinaro; Giuseppe Musumarra
Journal:  Eur J Med Chem       Date:  2011-11-11       Impact factor: 6.514

5.  Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 1. Ligand probe groups with the ability to form two hydrogen bonds.

Authors:  R C Wade; K J Clark; P J Goodford
Journal:  J Med Chem       Date:  1993-01-08       Impact factor: 7.446

6.  Topological study on the toxicity of ionic liquids on Vibrio fischeri by the quantitative structure-activity relationship method.

Authors:  Fangyou Yan; Qiaoyan Shang; Shuqian Xia; Qiang Wang; Peisheng Ma
Journal:  J Hazard Mater       Date:  2015-01-07       Impact factor: 10.588

7.  New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure.

Authors:  D N Boobbyer; P J Goodford; P M McWhinnie; R C Wade
Journal:  J Med Chem       Date:  1989-05       Impact factor: 7.446

8.  Assessing the toxicity on [C3mim][Tf2N] to aquatic organisms of different trophic levels.

Authors:  Sónia P M Ventura; Ana M M Gonçalves; Fernando Gonçalves; João A P Coutinho
Journal:  Aquat Toxicol       Date:  2009-12-16       Impact factor: 4.964

9.  Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force field.

Authors:  Emanuele Carosati; Simone Sciabola; Gabriele Cruciani
Journal:  J Med Chem       Date:  2004-10-07       Impact factor: 7.446

10.  Toxicity and biodegradability of imidazolium ionic liquids.

Authors:  A Romero; A Santos; J Tojo; A Rodríguez
Journal:  J Hazard Mater       Date:  2007-10-30       Impact factor: 10.588
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  3 in total

1.  Modeling from Theory and Modeling from Data: Complementary or Alternative Approaches? The Case of Ionic Liquids.

Authors:  Alessio Paternò; Laura Goracci; Salvatore Scire; Giuseppe Musumarra
Journal:  ChemistryOpen       Date:  2017-01-09       Impact factor: 2.911

2.  Comprehensive approach for predicting toxicological effects of ionic liquids on several biological systems using unified descriptors.

Authors:  Chul-Woong Cho; Stefan Stolte; Yeoung-Sang Yun
Journal:  Sci Rep       Date:  2016-09-14       Impact factor: 4.379

3.  Predicting the Toxicity of Ionic Liquids toward Acetylcholinesterase Enzymes Using Novel QSAR Models.

Authors:  Peng Zhu; Xuejing Kang; Yongsheng Zhao; Ullah Latif; Hongzhong Zhang
Journal:  Int J Mol Sci       Date:  2019-05-02       Impact factor: 5.923
  3 in total

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