Predicting the cytotoxicity of ionic liquids using QSAR model based on SMILES optimal descriptors

2015 ◽  
Vol 208 ◽  
pp. 269-279 ◽  
Author(s):  
Abdolmohammad Ghaedi
Keyword(s):  
Ionic Liquids ◽  
Qsar Model ◽  
Model Based

QSAR model based on weighted MCS trees approach for the representation of molecule data sets

2013 ◽  
Vol 27 (2) ◽  
pp. 185-201 ◽  
Author(s):  
Bernardo Palacios-Bejarano ◽  
Gonzalo Cerruela García ◽  
Irene Luque Ruiz ◽  
Miguel Ángel Gómez-Nieto
Keyword(s):  
Qsar Model ◽  
Data Sets ◽  
Model Based

scholarly journals Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

2021 ◽  
Vol 2090 (1) ◽  
pp. 012078
Author(s):  
A Paolone ◽  
S Brutti
Keyword(s):  
Ionic Liquids ◽  
Lithium Batteries ◽  
Basis Set ◽  
Basis Sets ◽  
Computational Time ◽  
Generalized Gradient ◽  
Neutral Species ◽  
Generalized Gradient Approximation ◽  
Model Based ◽  
Computationally Expensive

Abstract In this paper we investigated the calculation of the anodic limit of two anions of ionic liquids, largely used as electrolyte of lithium batteries. Starting from a model based on calculations performed on single ions at the MP2 level of theory, we showed that the matching between calculation and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because of the destabilization of the neutral species when larger basis sets are considered. Additionally, in order to decrease the computational time, the performances for the calculation of the anodic limit obtained by means of a series of DFT functionals with increasing level of complexity (from the Generalized Gradient Approximation to the Range Separated Hybrid meta-Generalized Gradient Approximation) were compared. Overall, the best performing functionals are BMK, ωB97M-V and MN12-SX, while acceptable results can be obtained by M06-2X, M11, M08-HX and M11-L. Some less computationally expensive functionals, like CAM-B3LYP and ωB97X-D, also provide reasonable values of the anodic limit.

scholarly journals Conceptual Framework for the Conservation of Natural Environment from Toxic Ionic Liquids by QSAR Model

2021 ◽  
Vol 287 ◽  
pp. 03007
Author(s):  
Muhammad Ishaq Khan ◽  
Dzulkarnain Zaini ◽  
Azmi Mohd Shariff
Keyword(s):  
Ionic Liquids ◽  
Natural Environment ◽  
Daily Life ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Good Choice ◽  
Ionic Structure ◽  
Quantitative Structure ◽  
Imidazolium Ionic Liquids ◽  
Structure Activity

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.

Prediction of cellulose dissolution in ionic liquids using molecular descriptors based QSAR model

2016 ◽  
Vol 215 ◽  
pp. 541-548 ◽  
Author(s):  
Ngoc Lan Mai ◽  
Chan Kyung Kim ◽  
Byungho Park ◽  
Heon-Jin Park ◽  
Sang Huyn Lee ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Descriptors ◽  
Qsar Model ◽  
Cellulose Dissolution

scholarly journals A 3D-QSAR model based screen for dihydropyridine-like compound library to identify inhibitors of amyloid beta (Aβ) production

2010 ◽  
Vol 5 (3) ◽  
pp. 122-127 ◽  
Author(s):  
Venkatarajan S Mathura ◽  
Nikunj Patel ◽  
Corbin Bachmeier ◽  
Michael Mullan ◽  
Daniel Paris
Keyword(s):  
Amyloid Beta ◽  
3D Qsar ◽  
Qsar Model ◽  
Compound Library ◽  
Model Based ◽  
Aβ Production
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