Hybrid Molecular QSAR Model for Toxicity Estimation: Application to Ionic Liquids

Author(s):  
Ángel Irabien ◽  
Aurora Garea ◽  
Patricia Luis
2021 ◽  
Vol 287 ◽  
pp. 03007
Author(s):  
Muhammad Ishaq Khan ◽  
Dzulkarnain Zaini ◽  
Azmi Mohd Shariff

The natural environment has been affected by human activities to fulfil daily life needs. Abundance and hazardousness of the chemicals including ionic liquids is one of the most challenging aspect to be handled by human as well as for the natural environment. Due to ionic structure, ionic liquids are very good choice for a variety of applications. The natural environment might be affected by the ionic liquids which can be toxic. Therefore, there is a need to address this problem by studying the ecotoxicological behaviour of these ionic liquids. The main objective of current research is to model the toxicity ecotoxicological behaviour is studied by quantitative structure activity relationship (QSAR). QSARs predicts the toxicity of ionic liquids. In current research a relationship between polarizability and toxicity for imidazolium ionic liquids with different alky chain length having NTF2 anion has been modelled. The success of current research will be very helpful to protect the nature by minimizing the killing of testing animals as well as ensuring the safety of biotic components of the ecosystem.


2016 ◽  
Vol 215 ◽  
pp. 541-548 ◽  
Author(s):  
Ngoc Lan Mai ◽  
Chan Kyung Kim ◽  
Byungho Park ◽  
Heon-Jin Park ◽  
Sang Huyn Lee ◽  
...  

Chemosphere ◽  
2018 ◽  
Vol 195 ◽  
pp. 21-28 ◽  
Author(s):  
Ouahid Ben Ghanem ◽  
Syed Nasir Shah ◽  
Jean-Marc Lévêque ◽  
M.I. Abdul Mutalib ◽  
Mohanad El-Harbawi ◽  
...  

2021 ◽  
Vol 12 (3) ◽  
pp. 2905-2957

The QSAR model for the prediction of сytotoxicity of Ionic liquids (ILs) was developed using a data set of 1195 compounds. The Artificial Neural Networks learning technique was used. The predictive ability of the models was tested by means of cross-validation; the q2 value was 0.76 for the regression model. The prediction for the external evaluation set afforded high predictive power (q2 =0.75 for 239 compounds). The developed QSAR models evaluated the anticancer activity of a small set of virtual compounds and 6 compounds were selected for synthesis and biological testing. It was found that imidazolium and pyridinium ILs with C12 and C10 alkyl chain length exhibited significant cytotoxicity, particularly, compounds 3 and 6 were identified as the most potent anticancer agents with IC50 values 0.18 µM and 5.75 µM against Hep-2 cell line and different acute toxicity levels to cladoceran Daphnia magna. Molecular docking showed that the high cytotoxic activity of imidazolium and pyridinium ILs with C12 alkyl chain length may be associated with specific DNA binding in the region of CG nucleotides.


2011 ◽  
pp. 110923034559006
Author(s):  
Arnd Garsuch ◽  
D. Michael Badine ◽  
Klaus Leitner ◽  
Luiz H. S. Gasparotto ◽  
Natalia Borisenko ◽  
...  

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