Structural Feature Based Computational Approach Of Toxicity Prediction

Language: English

Published by LAP LAMBERT Academic Publishing Mär 2017, 2017

3330050616 / 9783330050617

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Seller: buchversandmimpf2000, Emtmannsberg, BAYE, Germanybuchversandmimpf2000

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This item is printed on demand - Print on Demand Titel. Neuware -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 (¿),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.VDM Verlag, Dudweiler Landstraße 99, 66123 Saarbrücken 64 pp. Englisch.…

Seller Inventory # 9783330050617

Title
Structural Feature Based Computational Approach Of Toxicity Prediction
Author
Md Abdus Salam
Publisher
LAP LAMBERT Academic Publishing Mär 2017
Publication year
2017
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
3330050616
ISBN 13
9783330050617
Item weight
113 grams
Dimensions
220x150x5 mm

buchversandmimpf2000

Emtmannsberg, BAYE, Germany

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