A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.

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ID: 40741
2019
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Abstract
A model for computing the atomic compressibility (β) based on two periodic descriptors, namely, absolute radius (r) and atomic electrophilicity index (ω), is proposed as[Formula: see text]The ansatz is invoked to compute compressibilities of atoms of 57 elements of the periodic table. The computed atomic data exhibits all sine qua non of periodic properties. Further, the concept group compressibility (Gβ) is also established invoking additivity property using some molecules with different functional groups and consequently utilized in correlating with molecular polarizability. Since toxicity prediction is an imperative need of the hour, chemical reactivity descriptors are of paramount importance in the study of toxicological behaviour along with a lot of other molecular reactivity studies within a Quantitative Structure-Activity Relationship (QSAR) context. Hence, this quantity is applied in the modelling of toxicological property through QSAR and a comprehensive study is performed in an effort to investigate and validate the application of compressibility in determining its toxicological power. Consequently, varied 209 organic molecules are selected for studying the toxic effect on Tetrahymena pyriformis. A QSAR model is constructed in terms of compressibility which offers a superior prediction of toxicity independently without adopting additional descriptors or properties as in some other QSAR studies. Graphical abstract.
Reference Key
tandon2019ajournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Tandon, Hiteshi;Chakraborty, Tanmoy;Suhag, Vandana;
Journal journal of molecular modeling
Year 2019
DOI
10.1007/s00894-019-4199-9
URL
Keywords Keywords not found

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