Quantitative Structure Property Relationship
A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods
... A quantitative structure-property relationship (QSPR) study is suggested for the prediction of retention times of volatile organic ...molecular structure of ...
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Quantitative structure-property relationship modelling of distribution coefficients (logD7.4) of diverse drug by sub-structural molecular fragments method
... The applicability of ISIDA-QSPR for developing a logD7.4 was demonstrated using a set of sub-structural molecular fragments calculated from molecular structure. In this work, MLR modeling method was used to study ...
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Formulation of Aqueous Dispersions of PEKK by a Quantitative Structure Property Relationship Approach and Application to Thermoplastic Sizing on Carbon Fibers
... Abstract: The development of formulations for thermoplastic sizing on carbon fibers requires water dispersions of small polymer particles (< 20 µm). PolyEtherKetoneKetone (PEKK) is a high-performance polymer used as a ...
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Quantitative structure property relationship (QSPR) model for predicting acidities of ketones
... group in 22 generates a stronger induced electron with- drawing effect on the enolate ion than the para-chloro group in 21 does, and hence 22 is more acidic than 21. The steric effect reflected by Hmin is exemplified by ...
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Predeiction of ∆H0f(gas) ,∆H0f(Liq) of Amines Derivatives Using chemometrics (A Quantitative Structure-Property Relationship Study)
... The chemometric methods include Multivariate Calibration, Multivariate Linear Regression, Partitial Least Square, Multivariate Nonlinear Regression, K nearest neighbours and etc. Calibration levels is usually included ...
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Quantitative structure–property relationship studies for the prediction of the vapor pressure of volatile organic compounds
... Multiple linear regressions were used to construct a quantitative structure property relation model of 51 VOCs for their vapor pressures binding propriety. The model was developed by a genetic ...
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QSPR Studies of Non Cyclic Polyether
... a Quantitative Structure Property relationship (QSPR) study on a large set of Podands (non cyclic polyether) using a combination of topological indi- ...linear relationship between ...
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Development of a nano-QSPR model to predict band gaps of spherical metal oxide nanoparticles
... a quantitative structure – property relationship (QSPR) model, highlighting the in fl uence of crystalline type and material size, was developed to predict the band gap of metal oxide ...
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Modeling of linear and nonlinear quantitative structure property relationships of the aqueous solubility of phenol derivatives
... Abstract: Quantitative structure–solubility relationships (QSSR) are considered as a type of Quantitative structure–property relationship (QSPR) study in which aqueous solubility ...
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QSAR Study of the octanol/water partition coefficient of organophosphorus compounds: The hybrid GA/MLR and GA/ANN approaches
... insecticides. Quantitative structure– –property relationship analysis was performed on the series of 43 insecticides using two different methods, linear (multiple linear regression, MLR) and ...
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QSPR Analysis with Curvilinear Regression Modeling and Topological Indices
... molecular structure obtained using molecular graph ...(Quantitative Structure-Property Relationship) models were designed using the Gutman index, the product connectivity Banhatti ...
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Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method
... (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty ...(Quantitative ...
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A Concise Review on the Significance of QSAR in Drug Design
... the relationship between chemical variations of two data sets is tough to be studied as biological activities of those sets are calculated under dissimilar experimental settings ...on quantitative ...
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Validation Method Used In Quantitative Structure Activity Relationship
... made from each shell. This makes it posible to select representative sets of molecular structure throughout any property space with resonable design size. The number of selected molecules is easily ...
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Quantitative structure-toxicity relationship modeling of organic compounds and nanoparticles
... The dataset used in this study was obtained from the ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods) report [20]. An original set of 471 compounds in the report was compiled. ...
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3D QSAR OF N SUBSTITUTED IMIDAZOLES AS ANTIFUNGAL AGENTS
... The CoMFA method has been applied to a set of antifungal agents active against C. albicans. The compounds taken for the study belong to chemically diverse families of imidazole derivative. The CoMFA model explains the ...
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Exploring the Intrinsic Piezofluorochromic Mechanism of TPE An by STS Technique
... piezofluorochromic property of AIE materials was suggested to be resulted from the substantial alternation of π-π overlap, the change of intermolecular packing modes or the trans- formation from amorphous state to ...
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Advancing quantitative techniques to improve understanding of the skeletal structure-function relationship
... the structure to which muscles attach, its shape and size affect the overall ability for a muscle to generate torque, and the skeletal system creates a parameter space for ...
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18) Spectroscopic and modeling analyses of bimolecular structure of corn silk
... Corn silk (CS) is a protein/ cellulosic agricultural waste. Due to its documented beneficial medical applications; corn silk aqueous extract was greenly prepared. FTIR spectroscopic analyses are conducted for three ...
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Solvent effects on the structure-property relationship of anticonvulsant hydantoin derivatives: A solvatochromic analysis
... Based on the estimated abilities of the compounds to interact with their environment, the relationship between specific interactions and the selected structural properties, which are related to ADMETox parameters, ...
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