Search
Search results for: QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR)
-
Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility
Publication -
How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids
Publication -
Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublicationThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
-
Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
-
User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublicationTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
-
Rhamnolipid CMC Prediction
PublicationRelationships between the purity, pH, hydrophobicity (log Kow) of the carbon substrate, and the critical micelle concentration (CMC) of rhamnolipid type biosurfactants (RL) were investigated using a quantitative structure–property relationship (QSPR) approach and are presented here for the first time. Measured and literature CMC values of 97 RLs, representing biosurfactants at different stages of purification, were considered....
-
Modeling lignin extraction with ionic liquids using machine learning approach
PublicationLignin, next to cellulose, is the second most common natural biopolymer on Earth, containing a third of the organic carbon in the biosphere. For many years, lignin was perceived as waste when obtaining cellulose and hemicellulose and used as a biofuel for the production of bioenergy. However, recently, lignin has been considered a renewable raw material for the production of chemicals and materials to replace petrochemical resources....
-
Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublicationIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
-
Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublicationThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...
-
Quantitative structure-(chromatographic) retention relationship models for dissociating compounds
Publication -
Chromatographic behaviour of ionic liquid cations in view of quantitative structure-retention relationship
Publication -
Structure-Property Relationship and Multiple Processing Studies of Novel Bio-Based Thermoplastic Polyurethane Elastomers
PublicationCurrently, the growing demand for polymeric materials has led to an increased need to develop effective recycling methods. This study focuses on the multiple processing of bio-based thermoplastic polyurethane elastomers (bio-TPUs) as a sustainable approach for polymeric waste management through mechanical recycling. The main objective is to investigate the influence of two reprocessing cycles on selected properties of bio-TPUs....
-
Application of Bayesian Multilevel Modeling in the Quantitative Structure–Retention Relationship Studies of Heterogeneous Compounds
Publication -
Property-performance relationship of core-shell structured black TiO2 photocatalyst for environmental remediation
PublicationUnderstanding the relationship between the properties and performance of black titanium dioxide with core-shell structure (CSBT) for environmental remediation is crucial for improving its prospects in practical applications. In this study, CSBT was synthesized using a glycerol-assisted sol-gel approach. The effect of different water-to-glycerol ratios (W:G = 1:0, 9:1, 2:1, and 1:1) on the semiconducting and physicochemical properties...
-
Investigating the Impact of Curing System on Structure-Property Relationship of Natural Rubber Modified with Brewery By-Product and Ground Tire Rubber
Publication -
Investigating the Impact of Curing System on Structure-Property Relationship of Natural Rubber Modified with Brewery By-Product and Ground Tire Rubber
PublicationThe application of wastes as a filler/reinforcement phase in polymers is a new strategy to modify the performance properties and reduce the price of biocomposites. The use of these fillers, coming from agricultural waste (cellulose/lignocellulose-based fillers) and waste rubbers, constitutes a method for the management of post-consumer waste. In this paper, highly-filled biocomposites based on natural rubber (NR) and ground tire...
-
The effect of hybridization of fire retarded epoxy/flax-cotton fiber laminates by expanded vermiculite: Structure-property relationship study
PublicationThe study describes the hybridization of epoxy/flax-cotton (EP/FF) composites containing ammonium polyphosphate (APP) with micrometric expanded vermiculite (VMT) (1–10 wt%). The efficiency of hybridization of flame retarded epoxy/flax-cotton composites was assessed by performing static tensile and flexural strength evaluation, supplemented by impact strength measurements of the composites. Moreover, thermal and thermomechanical...
-
Quantitative structure—retention relationship modeling of the retention behavior of selected antipsychotic drugs in normal-phase thin-layer chromatography
Publication -
Least absolute shrinkage and selection operator and dimensionality reduction techniques in quantitative structure retention relationship modeling of retention in hydrophilic interaction liquid chromatography
Publication -
Temperature-dependent structure-property modeling of viscosity for ionic liquids
PublicationIn this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature...
-
Processing and structure–property relationships of natural rubber/wheat bran biocomposites
PublicationIn this work, wheat bran was used as cellulosic filler in biocomposites based on natural rubber. The impact of wheat bran content [ranging from 10 to 50 parts per hundred rubber (phr)] on processing, structure, dynamic mechanical properties, thermal properties, physico-mechanical properties and morphology of resulting biocomposites was investigated. For better characterization of interfacial interactions between natural rubber...
-
Study on Microstructure-Property Relationship of Inconel 617 Alloy/304L SS Steel Dissimilar Welds Joint
PublicationWelding of Inconel 617 (IN617) alloy and austenitic 304L SS steel has been attempted using the autogenous Laser Beam Welding (LBW) process. Characterization of dissimilar weldments was performed on either side of the fusion boundaries. The metallographic results showed that the inhomogeneous microstructure formation for weld metal contained columnar and cellular dendrites near the interface, whilst the columnar, cellular and equiaxed...
-
Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublicationA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
-
Exploring the structure–property schemes in anion–π systems of d-block metalates
Publication -
The Relationship between the Structure and Properties of Amino Acid Ionic Liquids
Publication -
Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublicationTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
-
Quantitative structure–retention relationships in affinity high-performance liquid chromatography
Publication -
Relationship between Chemical Structure and Biological Activity Evaluated In Vitro for Six Anthocyanidins Most Commonly Occurring in Edible Plants
PublicationNumerous studies have provided evidence that diets rich in anthocyanins show a broad spectrum of health benefits. Anthocyanins in nature are usually found in the form of glycosides. Their aglycone forms are called anthocyanidins. The chemical structure of anthocyanins is based on the flavylium cation, but they differ in the position and number of substituents. However, the bioactives and foods that contain them are frequently treated...
-
Microstructure–Property Relationship of Polyurethane Foams Modified with Baltic Sea Biomass: Microcomputed Tomography vs. Scanning Electron Microscopy
Publication -
Microstructure–Property Relationship of Polyurethane Foams Modified with Baltic Sea Biomass: Microcomputed Tomography vs. Scanning Electron Microscopy
PublicationIn this paper, novel rigid polyurethane foams modified with Baltic Sea biomass were compared with traditional petro-based polyurethane foam as reference sample. A special attention was focused on complex studies of microstructure, which was visualized and measured in 3D with high-resolution microcomputed tomography (microCT) and, as commonly applied for this purpose, scanning electron microscopy (SEM). The impact of pore volume,...
-
Acetylcholinesterase inhibitors: structure-activity relationship and kinetic studies on selected flavonoids
Publication -
Structure – chiroptical properties relationship of cisoid enones with an α-methylenecyclopentanone unit
Publication -
Structure-property relationships in peroxide-assisted blends of poly(ε-caprolactone) and poly(3-hydroxybutyrate)
PublicationPoly(ε-caprolactone) and poly(3-hydroxybutyrate) (PCL/PHB) blends in two weight ratios (75/25 and 50/50) were reactively compatibilized in the presence of di-(2-tert-butyl-peroxyisopropyl)-benzene and dicumyl peroxide as free radical initiators. Rheological, mechanical, thermal properties and morphological features, as well as the chemical structure of PCL/PHB blends were investigated. It was found that regardless of PCL/PHB blend...
-
Structure-property relationships disclosed in the family of acridinium esters – chemiluminogenic molecules of great practical importance
PublicationAcridinium esters (AE), since their introduction to the analytics 30 years ago, make one of the most important groups of chemiluminogenic (CL) systems, that have been employed in medical diagnostics and environmental analysis today. So far, however, no systematic studies on the structureproperty relationships were carried out in this family of compounds. The latter features likely determine their practical utility and facilitate...
-
Structure activity relationship for a series of peptidomimetic antimicrobial prodrugs containing glutamine analogues.
PublicationZbadano specyficzność transporterów Dpp i Opp w stosunku do peptydów zawierających FMDP. Przy pomocy modelowania cząsteczkowego zaproponowano najbardziej prawdopodobne struktury konformerów peptydów i skorelowano je z aktywnością przeciwbakteryjną oraz specyficznością transporterów peptydowych.
-
Structure-activity relationship studies on the antimicrobial activity of novel edeine a and d analogues
PublicationOpisano syntezę 4 nowych analogów peptydowego antybiotyku, edeiny a i d z wykorzystaniem klasycznej syntezy w roztworze. Stosowano metodę estrów aktywnych oraz metodę azydową do tworzenia wiązań peptydowych. Zbadano także aktywność przeciwgrzybową i przeciwbakteryjną opisanych połączeń.
-
Quantitative structure–retention relationships of ionic liquid cations in characterization of stationary phases for HPLC
Publication -
Blood–brain barrier permeability mechanisms in view of quantitative structure–activity relationships (QSAR)
Publication -
Structure–property relationships and third-order nonlinearities in diketopyrrolopyrrole based D–π–A–π–D molecules
Publication -
Progress in non-isocyanate polyurethanes synthesized from cyclic carbonate intermediates and di- or polyamines in the context of structure–properties relationship and from an environmental point of view
PublicationCommercially, polyurethanes are produced by the reaction of diisocyanates, polyols (polyester or polyether) and low molecular weight chain extender. Toxicity, moisture sensitivity and phosgene-based synthesis of diisocyanates resulted in investigations focused on obtaining the non-isocyanate polyurethanes (NIPUs). This work presents the review of synthesis and structure–properties relationship of non-isocyanate polyurethanes obtained...
-
Multi-Objective Genetic Algorithm (MOGA) As a Feature Selecting Strategy in the Development of Ionic Liquids’ Quantitative Toxicity–Toxicity Relationship Models
Publication -
Relationship between electronic structure and geometry of silanethiols and their derivatives. Elucidation of copper group silanethiolates
PublicationWyznaczono strukturę elektronową wybranych silanotioli X3SiSH (dla X=H, C2H5, OCH3, F, Cl i Br) oraz powstalych z nich anionów. Geometrię i funkcje falowe wyznaczono przy użyciu teorii funcjonałów gęstości elektronowej DFT. Przeanalizowano wpływ efektów anomerycznych oraz wielkości calki nakładania sigma(Si-S) na obserwowane skrócenie wiązania Si-S przy deprotonowaniu silanotioli. Podano nowe wyjaśnienie wyjątkowo niskiej kwasowości...
-
Structure–bioavailability relationship study of genistein derivatives with antiproliferative activity on human cancer cell
Publication -
Quantitative structure activity relationships for the conversion of nitrobenzimidazolones and nitrobenzimidazoles by DT-diaphorase: implications for the kinetic mechanism
Publication -
Quantitative structure–activity relationships in enzymatic single-electron reduction of nitroaromatic explosives: implications for their cytotoxicity
Publication -
Study on the Structure-Property Dependences of Rigid PUR-PIR Foams Obtained from Marine Biomass-Based Biopolyol
Publication -
Study on the Structure-Property Dependences of Rigid PUR-PIR Foams Obtained from Marine Biomass-Based Biopolyol
PublicationThe paper describes the preparation and characterization of rigid polyurethane-polyisocyanurate (PUR-PIR) foams obtained with biopolyol synthesized in the process of liquefaction of biomass from the Baltic Sea. The obtained foams differed in the content of biopolyol in polyol mixture (0–30 wt%) and the isocyanate index (IISO = 200, 250, and 300). The prepared foams were characterized in terms of processing parameters (processing...
-
Study of the chromatographic behavior of selected antipsychotic drugs on RP-TLC based on quantitative structure–retention relationships
Publication -
Inhibition of phthalocyanine-sensitized photohemolysis of human erythrocytes by polyphenolic antioxidants: description of quantitative structure–activity relationships
Publication -
Two-electron reduction of quinones by Enterobacter cloacae NAD(P)H:nitroreductase: quantitative structure-activity relationships
Publication