Structural Feature Based Computational Approach Of Toxicity Prediction: Ionic Liquids toxicity: Effect of Anions and Cations - Couverture souple

Salam, Md Abdus; Awad, Ali; Rahman Bhuiyan, Habibur

 
9783330050617: Structural Feature Based Computational Approach Of Toxicity Prediction: Ionic Liquids toxicity: Effect of Anions and Cations
Couverture souple
ISBN 10 : 3330050616 ISBN 13 : 9783330050617
Editeur : LAP LAMBERT Academic Publishing, 2017

Synopsis

Ionic liquids(IL's) toxicity database is very important now a days due to its diversified application. An economic IL's toxicity prediction method support in enlarging the toxic IL's database and a tool of a safe and sustainable environment.There is no DFT based IL's toxicity prediction method so far. The contents of the book present a novel investigation using the density functional theory (DFT) in predicting the toxicity of ionic liquids. Seventeen DFT based reactivity descriptors were investigated and detailed out in chapter 2.Electrophilic indices (ω),the energy of highest occupied (EHOMO) and lowest unoccupied molecular orbital,(ELUMO) and energy gap (∆E) were selected as the best toxicity descriptors of IL's via Pearson correlation and multiple linear regression analyses that discussed in chapter 4.The principle components analysis(PCA) demonstrated the distribution and interrelation of descriptors of the model. A multiple linear regression (MLR) analysis on selected descriptors derived the model equation for toxicity prediction of ionic liquids. The toxicity perdition method help researchers, toxicologist and for industrial application in knowing the level of their toxicity.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Ionic liquids(IL's) toxicity database is very important now a days due to its diversified application. An economic IL's toxicity prediction method support in enlarging the toxic IL's database and a tool of a safe and sustainable environment.There is no DFT based IL's toxicity prediction method so far. The contents of the book present a novel investigation using the density functional theory (DFT) in predicting the toxicity of ionic liquids. Seventeen DFT based reactivity descriptors were investigated and detailed out in chapter 2.Electrophilic indices (ω),the energy of highest occupied (EHOMO) and lowest unoccupied molecular orbital,(ELUMO) and energy gap (∆E) were selected as the best toxicity descriptors of IL's via Pearson correlation and multiple linear regression analyses that discussed in chapter 4.The principle components analysis(PCA) demonstrated the distribution and interrelation of descriptors of the model. A multiple linear regression (MLR) analysis on selected descriptors derived the model equation for toxicity prediction of ionic liquids. The toxicity perdition method help researchers, toxicologist and for industrial application in knowing the level of their toxicity.

Biographie de l'auteur

Dr Md Abdus Salam is a scientist of BCSIR and Ex-faculty member of UTP, Malaysia. He has extensive experiences in strengthening industry-relevant research and academic excellence. He has obtained a PhD in Chemical Eng. from Univ. Teknologi PETRONAS, Malaysia. His research area is design and development of advanced materials and chemical processes.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2017
Langue
anglais
ISBN 10 
3330050616
ISBN 13 
9783330050617
Reliure
Broché
Nombre de pages
64
Coordonnées du fabricant
non disponible
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