Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons

The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of...

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Published inSAR and QSAR in environmental research Vol. 34; no. 7; pp. 569 - 589
Main Authors Arockiaraj, M., Paul, D., Clement, J., Tigga, S., Jacob, K., Balasubramanian, K.
Format Journal Article
LanguageEnglish
Published England Taylor & Francis 03.07.2023
Taylor & Francis Ltd
Subjects
Aromatic compounds
Chemical equilibrium
coronene series
Environment models
Environmental modeling
Graphene
Hybrid geometric-harmonic-Zagreb descriptors
Mathematical models
Molecular structure
Octanol
Physicochemical properties
Polycyclic aromatic hydrocarbons
polycyclic benzenoid hydrocarbons
QSPR of thermodynamic properties
Scaling factors
topological descriptors
Hybrid geometric-harmonic-Zagreb descriptors
polycyclic benzenoid hydrocarbons
coronene series
QSPR of thermodynamic properties
topological descriptors
Online AccessGet full text
ISSN1062-936X
1029-046X
1029-046X
DOI10.1080/1062936X.2023.2239149

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Abstract The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then test the effectiveness of these descriptors on a data set consisting of 55 benzenoid hydrocarbons of environmental importance. Our computations show that the proposed descriptors have a good linear correlation and predictive power when compared to the degree and distance type descriptors. We have also derived the QSPR expressions for four properties of a large series of polycyclic aromatics arising from circumscribing coronenes and show that a scaling factor can be deduced to derive physicochemical properties of such series up to 2D graphene sheets.
AbstractList The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then test the effectiveness of these descriptors on a data set consisting of 55 benzenoid hydrocarbons of environmental importance. Our computations show that the proposed descriptors have a good linear correlation and predictive power when compared to the degree and distance type descriptors. We have also derived the QSPR expressions for four properties of a large series of polycyclic aromatics arising from circumscribing coronenes and show that a scaling factor can be deduced to derive physicochemical properties of such series up to 2D graphene sheets.The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then test the effectiveness of these descriptors on a data set consisting of 55 benzenoid hydrocarbons of environmental importance. Our computations show that the proposed descriptors have a good linear correlation and predictive power when compared to the degree and distance type descriptors. We have also derived the QSPR expressions for four properties of a large series of polycyclic aromatics arising from circumscribing coronenes and show that a scaling factor can be deduced to derive physicochemical properties of such series up to 2D graphene sheets.
The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then test the effectiveness of these descriptors on a data set consisting of 55 benzenoid hydrocarbons of environmental importance. Our computations show that the proposed descriptors have a good linear correlation and predictive power when compared to the degree and distance type descriptors. We have also derived the QSPR expressions for four properties of a large series of polycyclic aromatics arising from circumscribing coronenes and show that a scaling factor can be deduced to derive physicochemical properties of such series up to 2D graphene sheets.
Author Jacob, K.
Paul, D.
Balasubramanian, K.
Clement, J.
Tigga, S.
Arockiaraj, M.
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  email: baluk@asu.edu
  organization: Arizona State University
BackLink https://www.ncbi.nlm.nih.gov/pubmed/37538006$$D View this record in MEDLINE/PubMed
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Keywords Hybrid geometric-harmonic-Zagreb descriptors
polycyclic benzenoid hydrocarbons
coronene series
QSPR of thermodynamic properties
topological descriptors
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Snippet The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility,...
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SubjectTerms Aromatic compounds
Chemical equilibrium
coronene series
Environment models
Environmental modeling
Graphene
Hybrid geometric-harmonic-Zagreb descriptors
Mathematical models
Molecular structure
Octanol
Physicochemical properties
Polycyclic aromatic hydrocarbons
polycyclic benzenoid hydrocarbons
QSPR of thermodynamic properties
Scaling factors
topological descriptors
Title Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
URI https://www.tandfonline.com/doi/abs/10.1080/1062936X.2023.2239149
https://www.ncbi.nlm.nih.gov/pubmed/37538006
https://www.proquest.com/docview/2847571540
https://www.proquest.com/docview/2846923585
Volume 34
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