Page 20 - Book of Abstracts

th
8 Biannual Conference on Chemistry - CHEM 08

Compressibility: A Potent Descriptor for Toxicological

Property Prediction

Hiteshi Tandon , Tanmoy Chakraborty *, Vandana Suhag
1
2
3
1 Department of Chemistry, Manipal University Jaipur, Jaipur 303007, Rajasthan,
India.
2 Department of Chemistry, School of Engineering, Presidency University,
Bengaluru 560064, Karnataka, India.
3 Department of Applied Sciences, BML Munjal University, Gurugram 122413,
Haryana, India. Email: hiteshitandon@yahoo.co.in, tanmoychem@gmail.com;
tanmoy.chakraborty@jaipur.manipal.edu.

ABSTRACT

Toxicity prediction is a crucial need of the hour and Conceptual Density
Functional Theory (CDFT) based reactivity descriptors are of extreme
importance in the study of toxicological behaviour. In the present work, a new
model of atomic compressibility (β), a CDFT-based descriptor, is proposed based
on the conjoint action of electrophilicity index (ω) and absolute radius (r). It is for
the first time while application of compressibility is being explored to determine
toxicological power. Computed compressibility is employed to construct a
quantitative structure–activity relationship (QSAR) model to study the
toxicological property of 209 aliphatic organic molecules. Regression analysis is
performed to correlate the computed descriptor in terms of accurate and realistic
QSAR model. In the analysis, one parameter QSAR is developed to predict the
toxicological behaviour for the ciliate T. Pyriformis. The compressibility-
dependent QSAR model is expressed as:
IGC50 = a β + b
-1
where IGC50 is the 50% inhibitory growth concentration, a measure of toxicity,
-1
and ‘a’ and ‘b’ are regression coefficients. The predicted toxicities exhibit high
resemblance with the observed toxicities validating our model. Further, high
values of coefficients of determination (R ) and Cross-Validation coefficients
2
( ) display the goodness-of-fit and robustness of our model.
2

Keywords: Compressibility, Conceptual Density Functional Theory (CDFT),
Reactivity Descriptor, Toxicity, Quantitative Structure Activity Relationship
(QSAR)

BOOK OF ABSTRACTS CHEM 08 (2020) Page 19