Record Details

<strong>QSAR study in terms of conceptual density functional theory based descriptors in predicting toxicity of nitrobenzenes towards Tetrahymena pyriformis</strong>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <strong>QSAR study in terms of conceptual density functional theory based descriptors in predicting toxicity of nitrobenzenes towards Tetrahymena pyriformis</strong>
 
Added Entry - Uncontrolled Name Rajak, Sandip Kumar; DUMKAL COLLEGE, BASANTPUR,MURSHIDABAD, WEST BENGAL
 
Uncontrolled Index Term CDFT; Nitobenzenes; QSAR; Regression; Toxicity
 
Summary, etc. <p><span>Quantitative Structure -Activity Relationship (QSAR) models are enormously significant to understand the correlation of chemical structure with the biological activity and toxicity of chemicals. In the ongoing study reveals the prediction power of toxicity of 45 nitrobenzenes (NBs) entailing some conceptual density functional theory based reactivity descriptors namely electrophilicity index (ω), lowest unoccupied molecular orbital (ε</span><span>lumo</span><span>) and molecular compressibility (β) along with the hydrophobicity index (logP). Multilinear Regression (MLR) method is adopted to develop the QSAR model. Stability of the present QSAR model is confirmed through the cross validation method and is potentially describe the 85% of the variance of the experimental toxicity.</span></p>
 
Publication, Distribution, Etc. Indian Journal of Chemical Technology (IJCT)
2022-01-03 12:05:17
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCT/article/view/45332
 
Data Source Entry Indian Journal of Chemical Technology (IJCT); ##issue.vol## 28, ##issue.no## 4 (2021): Indian Journal of Chemical Technology
 
Language Note en