Prediction of Vitreal Half-Life Based on Drug Physicochemical Properties: Quantitative Structure–Pharmacokinetic Relationships (QSPKR)

: A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptor which considered the noncontiguous vertex set. At this point, we study the accompanying some renowned topological co-indices: the 1st and 2nd Zagreb co-indices, the 1st and 2nd multiplicative Zagreb co-indices and the F-coindex. By applying structure basics examinations and deductions, we discuss the earlier stated co-indices of few synthetic atomic structures that frequently comes in clinical, synthetic, and material designing.

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Quantitative Structure-Retention Relationship Studies as an Analytical Tool in the Determination and Modeling of Pesticide Residues in Plant Organisms

Journal of AOAC International ◽

10.1093/jaoac/93.6.1703 ◽

2010 ◽

Vol 93 (6) ◽

pp. 1703-1714 ◽

Cited By ~ 1

Author(s):

Bogusaw Buszewski ◽

Monika Michel

Keyword(s):

Physicochemical Properties ◽

Pesticide Residues ◽

Solid Phase ◽

Biochemical Properties ◽

Chromatographic Retention ◽

Separation Mechanism ◽

Quantitative Structure ◽

Crop Models ◽

Structure Retention ◽

Quantitative Structure Retention Relationship

Abstract Crop models use mathematical equations to simulate the physical and chemical processes that generally control the uptake, translocation, and sorption of pesticides in all parts of plants. Our interest is focused on method optimization to determine the new compounds using stationary and mobile phases with different physicochemical properties. The work deals with five fungicides composed of nitrogen-containing heterocycles, 1,2,4-triazoles. The sample preparation liquid extraction and solid-phase-based methods are used to determine and model the pesticide residues in plants organisms. Analysis of these compounds is generally carried out by GC or HPLC coupled to different detectors, especially to mass spectrometers, in hyphenated techniques that have been extremely developed in recent years. The relationships between the chromatographic retention factor (k) and those physicochemical properties that are relevant in quantitative structure-retention relationship (QSRR) studies were investigated. The accuracy of the simple linear regressions between the chromatographic retention and the descriptors for all of the compounds was satisfactory (correlation coefficient 0.83 ≥ R2 ≥ 0.99). The QSRR models of these nitrogen-containing heterocyclic compounds could be predicted with a multiple linear regression equation having the statistical index R2 = 1.00. Evaluation of chromatographic properties of the new stationary phases and description of the molecular separation mechanism using the QSRR method, including molecular modeling, were performed. A universal model is presented that links the physicochemical parameters describing the fungicide compounds with the anatomical, physiological, and biochemical properties of the plant.

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A New Scaling Principles–Quantitative Structure Property Relationship Model (SP-QSPR) for Predicting the Physicochemical Properties of Substances at the Saturation Line

Journal of Chemical & Engineering Data ◽

10.1021/je400933x ◽

2014 ◽

Vol 59 (2) ◽

pp. 485-493 ◽

Cited By ~ 11

Author(s):

Vitaly Zhelezny ◽

Vitaliy Sechenyh ◽

Anastasia Nikulina

Keyword(s):

Physicochemical Properties ◽

Saturation Line ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Relationship Model

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On topological descriptors of ceria oxide and their applications

Main Group Metal Chemistry ◽

10.1515/mgmc-2021-0015 ◽

2021 ◽

Vol 44 (1) ◽

pp. 103-116

Author(s):

Muhammad Kamran Siddiqui ◽

Yu-Ming Chu ◽

Muhammad Nasir ◽

Muhammad Faisal Nadeem ◽

Muhammad Farhan Hanif

Keyword(s):

Molecular Structure ◽

Physicochemical Properties ◽

Topological Descriptors ◽

Quantitative Structure ◽

Topological Descriptor ◽

Vertex Set ◽

Ceria Oxide

Abstract A topological descriptor is a mathematical illustration of a molecular construction that relates particular physicochemical properties of primary molecular structure as well its mathematical depiction. Topological co-indices are usually applied for quantitative structure actions relationships (QSAR) and quantitative structures property relationships (QSPR). Topological co-indices are topological descriptors which are considered the noncontiguous vertex set. We study the accompanying some renowned topological co-indices: first and second Zagreb co-indices, first and second multiplicative Zagreb co-indices and the F-coindex, and some other degree-based indices of the co-indices of ceria oxide.

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Several Characterizations on Degree-Based Topological Indices for Star of David Network

Journal of Mathematics ◽

10.1155/2021/9178444 ◽

2021 ◽

Vol 2021 ◽

pp. 1-11

Author(s):

Nadeem Salamat ◽

Muhammad Kamran ◽

Shahbaz Ali ◽

Md. Ashraful Alam ◽

Riaz Hussain Khan

Keyword(s):

Physicochemical Properties ◽

Chemical Compounds ◽

Topological Indices ◽

Breaking Point ◽

Quantitative Structure ◽

Zagreb Indices ◽

Connectivity Indices ◽

Different Types ◽

Compound Graph ◽

Atom Bond

In order to make quantitative structure-movement/property/danger relations, topological indices (TIs) are the numbers that are related to subatomic graphs. Some fundamental physicochemical properties of chemical compounds, such as breaking point, protection, and strain vitality, correspond to these TIs. In the compound graph hypothesis, the concept of TIs was developed in view of the degree of vertices. In investigating minimizing exercises of Star of David, these indices are useful. In this study, we explore the different types of Zagreb indices, Randić indices, atom-bond connectivity indices, redefined Zagreb indices, and geometric-arithmetic index for the Star of David. The edge partitions of this network are tabled based on the sum of degrees-of-end vertices and the sum of degree-based edges. To produce closed formulas for some degree-based network TIs, these edge partitions are employed.

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