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

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Title QSAR study in terms of conceptual density functional theory based descriptors in predicting toxicity of nitrobenzenes towards Tetrahymena pyriformis
 
Creator Rajak, Sandip Kumar
 
Subject CDFT
Nitobenzenes
QSAR
Regression
Toxicity
 
Description 467-472
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 (εlumo) 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.
 
Date 2021-10-13T06:17:21Z
2021-10-13T06:17:21Z
2021-07
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscair.res.in/handle/123456789/58269
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJCT Vol.28(4) [July 2021]