Suchergebnisse - "Partition coefficients"

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Autoren: Thomas Nevolianis Jan G. Rittig Alexander Mitsos et al.

Quelle: Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-14 (2025)

Schlagwörter: Graph neural network, Multi-fidelity learning, Partition coefficients, Information technology, T58.5-58.64, Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: https://doaj.org/toc/1758-2946

Zugangs-URL: https://doaj.org/article/bfd78cfdb5ca41f6a9c7057c01105af0

Thermodynamics and kinetics of cation partitioning between plagioclase and trachybasaltic melt in static and dynamic systems: A reassessment of the lattice strain and electrostatic energies of substitution

Autoren: Mollo, Silvio Di Fiore, Fabrizio MacDonald, Alice et al.

Quelle: Geochimica et Cosmochimica Acta. 384:27-43

Schlagwörter: Plagioclase, Partition coefficients, Lattice strain and electrostatic energies, Compositional controls on cation partitioning

Dateibeschreibung: application/pdf

Global Sensitivity Analysis of the Rodgers and Rowland Model for Prediction of Tissue: Plasma Partitioning Coefficients: Assessment of the Key Physiological and Physicochemical Factors That Determine Small-Molecule Tissue Distribution

Autoren: Yau, Estelle Olivares-Morales, Andrés Gertz, Michael et al.

Quelle: AAPS Journal. 22(2):1-13

Schlagwörter: drug distribution, global sensitivity analysis, partition coefficients, PBPK, uncertainty, Tillämpad matematik och beräkningsmatematik, Applied and Computational Mathematics, Technology and Health, Teknik och hälsa, Matematisk statistik, Mathematical Statistics, Tillämpad medicinsk teknik, Applied Medical Technology, Kemi, Chemistry

Dateibeschreibung: electronic

Zugangs-URL: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-267223
https://kth.diva-portal.org/smash/get/diva2:1391464/FULLTEXT01.pdf

Between Theory and Practice: Computational/Experimental Integrated Approaches to Understand the Solubility and Lipophilicity of PROTACs

Autoren: Andrea Venturi Stefano Di Bona Jenny Desantis et al.

Quelle: Journal of Medicinal Chemistry. 67:16355-16380

Schlagwörter: CHALLENGES, PREDICTION, SMALL MOLECULES, DRUG DISCOVERY, Small Molecule Libraries, PARTITION-COEFFICIENTS, SHAKE-FLASK, Kinetics, Solubility, PK(A), Proteolysis, ABSORPTION, Computer Simulation, PERMEABILITY, OPTIMIZATION, INHIBITORS, Hydrophobic and Hydrophilic Interactions, Proteolysis Targeting Chimera

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/39271471
https://hdl.handle.net/11391/1585173
https://doi.org/10.1021/acs.jmedchem.4c01235

Transdermal drug delivery system recent advancements: A comprehensive review

Autoren: Samiksha B. Rotake Pooja R. Hatwar Ravindra L. Bakal et al.

Quelle: GSC Biological and Pharmaceutical Sciences. 28:059-072

Schlagwörter: Tdds, Permeation Enhancer, Transdermal Patch, Iontophoresis, Partition Coefficients, 3. Good health

Investigation of the Mechanism of Action of Natural and Synthetic Monoterpenoids: For a New Route in Antimycotic Molecules

Autoren: Pezzola, Silvia Sabuzi, Federica Calligari, Paolo et al.

Quelle: ChemBioChem. 26

Schlagwörter: partition coefficients, antimycotic activities, thymol, carvacrol, molecular dynamics

Dateibeschreibung: application/pdf

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/40066978

Experimental investigation of first-row transition elements partitioning between olivine and silicate melt: Implications for lunar basalt formation: Implications for lunar basalt formation

Autoren: Jie-Jun Jing Ben-Xun Su Jasper Berndt et al.

Quelle: Geochimica et Cosmochimica Acta. 373:211-231

Schlagwörter: Redox state, 13. Climate action, Olivine, Lunar magma ocean, Partition coefficients

Zugangs-URL: https://research.vu.nl/en/publications/c775193b-f1a1-4f70-817f-4f236b85feaf
https://hdl.handle.net/1871.1/c775193b-f1a1-4f70-817f-4f236b85feaf
https://doi.org/10.1016/j.gca.2024.03.028

Trace element partitioning among high-temperature pegmatite fluid and wallrock biotite and amphibole, Seridó Pegmatite Province, northeastern Brazil: Implications on thermochronometry of fluid exsolution and advection

Autoren: Sallet, Ricardo Ribeiro, Carlos Elburg, Marlina A. et al.

Quelle: Lithos. :108225

Schlagwörter: Trace elements, Partition coefficients, Biotite, Amphibole, Thermochronometry, Pegmatite fluid

Dateibeschreibung: application/pdf

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS

Autoren: Müller, Simon Nevolianis, Thomas Riplinger, Christoph et al.

Quelle: Fluid phase equilibria. 589

Schlagwörter: Solvation free energies, Activity coefficients, Phase equilibrium, Partition coefficients, COSMO-RS, openCOSMO-RS

Trace element partitioning in silica-undersaturated alkaline magmatic systems

Autoren: Molendijk, Sander M. Namur, Olivier Mason, Paul R.D. et al.

Weitere Verfasser: Molendijk, Sander M. Namur, Olivier Mason, Paul R.D. et al.

Quelle: Molendijk, S M, Namur, O, Mason, P R D, Dubacq, B, Smets, B, Neave, D A & Charlier, B 2023, 'Trace element partitioning in silica-undersaturated alkaline magmatic systems', Geochimica Et Cosmochimica Acta, vol. 346, pp. 29-53. https://doi.org/10.1016/j.gca.2023.01.025

Schlagwörter: Geochemistry & Geophysics, Experimental petrology, Physique, chimie, mathématiques & sciences de la terre, Partition coefficients, 3705 Geology, RARE-EARTH, OLDOINYO-LENGAI, 01 natural sciences, Alkaline magmatism, OLIVINE-MELT, Feldspathoids, Physical, chemical, mathematical & earth Sciences, Geochemistry and Petrology, Taverne, 0402 Geochemistry, EFFECTIVE IONIC-RADII, Partition Coefficients, 0105 earth and related environmental sciences, Science & Technology, VOLCANIC ACTIVITY, ORTHO-PYROXENE, BASALTIC MELTS, ROSS ISLAND, Sciences de la terre & géographie physique, 3703 Geochemistry, Nyiragongo, 0403 Geology, 13. Climate action, CRYSTAL-CHEMISTRY, Physical Sciences, [SDU.STU] Sciences of the Universe [physics]/Earth Sciences, Earth sciences & physical geography, 0406 Physical Geography and Environmental Geoscience, INTERATOMIC DISTANCES

Dateibeschreibung: application/pdf

Zugangs-URL: https://research.manchester.ac.uk/en/publications/a7707789-c0b3-4696-83df-2bdcca37ae43
https://doi.org/10.1016/j.gca.2023.01.025
https://research-portal.uu.nl/en/publications/e08dee3c-1f29-474c-8dcb-e2b07d2fe97b
https://doi.org/10.1016/j.gca.2023.01.025
https://lirias.kuleuven.be/handle/20.500.12942/713325
https://doi.org/10.1016/j.gca.2023.01.025
https://hdl.handle.net/2268/308634
https://doi.org/10.1016/j.gca.2023.01.025
https://hal.science/hal-03977106v1/document
https://hal.science/hal-03977106v1
https://doi.org/10.1016/j.gca.2023.01.025
https://research.manchester.ac.uk/en/publications/a7707789-c0b3-4696-83df-2bdcca37ae43
https://pure.manchester.ac.uk/ws/files/257214934/GCA_D_22_00618_R2.pdf
https://doi.org/10.1016/j.gca.2023.01.025
https://biblio.vub.ac.be/vubir/trace-element-partitioning-in-silicaundersaturated-alkaline-magmatic-systems(b1933c6e-a70e-4956-ab4a-94c0298802b7).html
https://dspace.library.uu.nl/handle/1874/428796

Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties

Autoren: Saikiran Motati Ramya Motati Trisha Kandi et al.

Quelle: Liquids, Vol 3, Iss 4, Pp 402-413 (2023)

Schlagwörter: Abraham model solute descriptors, blood-to-tissue partition coefficients, QD241-441, mole fraction solubilities, vitamin K4, Organic chemistry, 02 engineering and technology, 0204 chemical engineering, 01 natural sciences, 0104 chemical sciences

Zugangs-URL: https://doaj.org/article/345d08fca5cb49aab62ffdbaa7b96a70

Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets

Autoren: Amy Zhou Laine Longacre Ramya Motati et al.

Quelle: Compounds, Vol 3, Iss 1, Pp 205-223 (2023)
Compounds
Volume 3
Issue 1
Pages: 205-223

Schlagwörter: Physics, QC1-999, Physical and theoretical chemistry, QD450-801, gas-to-organic coating partition coefficients, linear free energy relationships, water-to-organic coating partition coefficients, 02 engineering and technology, polydimethylsulfoxide, 0204 chemical engineering, 01 natural sciences, 0104 chemical sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://doaj.org/article/d8053a7950b54b5ab2638cbc4ff84db5

Liquid-Liquid Equilibrium Measurement and Modeling of Methyl 2‑Hydroxyisobutyrate, Water, and Different Extractants at 303.2 K

Autoren: He Ma Houchun Yan Menghao Du et al.

Schlagwörter: Biochemistry, Sociology, Science Policy, Plant Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, regression model parameters, reduced density gradient, gibbs stability criterion, deformation charge density, effective extraction performance, liquid equilibrium measurement, separate methyl 2, methyl 2, extraction process, 2 k, uniquac models, separation mechanism, separation factors, results conformed, present study, partition coefficients, nonanol exhibited, nonanol )}, interaction energies, gmcal_tielinesll tool, correlated using, aqueous solution, alkyl alcohols

Verfügbarkeit: https://doi.org/10.1021/acs.jced.5c00317.s001
https://figshare.com/articles/journal_contribution/Liquid-Liquid_Equilibrium_Measurement_and_Modeling_of_Methyl_2_Hydroxyisobutyrate_Water_and_Different_Extractants_at_303_2_K/29979059

Additional file 1 of Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Autoren: Thomas Nevolianis Jan G. Rittig Alexander Mitsos et al.

Schlagwörter: Sociology, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Information Systems not elsewhere classified, Graph neural network, Multi-fidelity learning, Partition coefficients

Verfügbarkeit: https://doi.org/10.6084/m9.figshare.29874466.v1
https://figshare.com/articles/journal_contribution/Additional_file_1_of_Multi-fidelity_graph_neural_networks_for_predicting_toluene_water_partition_coefficients/29874466

Investigating the Molecular-Level Influence of Surfactants on Polyamide Reverse Osmosis Membrane Formation

Autoren: Feranmi V. Olowookere Vrajkumar Shah Steven T. Weinman et al.

Schlagwörter: Biophysics, Biochemistry, Medicine, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, selectivity remains challenging, investigate 17 surfactant, interfacial md simulations, select four surfactants, linking simulations, trimesoyl chloride, structural characterization, partition coefficients, organic phase, level influence, level analysis, interface ), counterion combinations, binding energies, >- phenylenediamine

Verfügbarkeit: https://doi.org/10.1021/acsami.5c08791.s001
https://figshare.com/articles/journal_contribution/Investigating_the_Molecular-Level_Influence_of_Surfactants_on_Polyamide_Reverse_Osmosis_Membrane_Formation/29828810

Biophysical Consequences for Exposure of Model Cell Membranes to Perfluoroalkyl Substances

Autoren: Joseph Fosella Jasmin Ceja-Vega Amani Rabadi et al.

Schlagwörter: Biophysics, Biochemistry, Medicine, Microbiology, Cell Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, water partition coefficients, chain perfluorooctanoic acid, model membranes formed, model cell membranes, two exemplary pfas, chain pfas alternatives, high concentrations challenge, exhibit similar impacts, significant membrane modifications, pfas molecular structures, chain pfas interactions, membrane interactions, dopc membranes, molecular structure, lower concentrations, negative impacts, health impacts, membrane properties, higher membrane, sn <, rising concern, reveals concentration

Relation: https://figshare.com/articles/journal_contribution/Biophysical_Consequences_for_Exposure_of_Model_Cell_Membranes_to_Perfluoroalkyl_Substances/29663513

Verfügbarkeit: https://doi.org/10.1021/acs.jpcb.5c02472.s001
https://figshare.com/articles/journal_contribution/Biophysical_Consequences_for_Exposure_of_Model_Cell_Membranes_to_Perfluoroalkyl_Substances/29663513

Adsorption Studies of Dilute Krypton and Xenon from Nitrogen on SBMOF‑1 and Activated Charcoal for Applications in Isotope Harvesting

Autoren: Vladyslav S. Bodnar Chloe R. Kleinfeldt Sung Ho Kim et al.

Schlagwörter: Biophysics, Biotechnology, Ecology, Inorganic Chemistry, Hematology, Plant Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, rare isotope beams, 77 , 76 , 122 , gas adsorption experiments, adsorption equilibrium constant, kr adsorption measurements, sbmof ‑ 1, isotope harvesting, adsorption studies, temperatures ranging, partition coefficients, noble gases, loop system, frib ), experimentally measured, dilute krypton, activated charcoal, 293 k

Relation: https://figshare.com/articles/journal_contribution/Adsorption_Studies_of_Dilute_Krypton_and_Xenon_from_Nitrogen_on_SBMOF_1_and_Activated_Charcoal_for_Applications_in_Isotope_Harvesting/29610887

Verfügbarkeit: https://doi.org/10.1021/acs.jpcc.5c02812.s001
https://figshare.com/articles/journal_contribution/Adsorption_Studies_of_Dilute_Krypton_and_Xenon_from_Nitrogen_on_SBMOF_1_and_Activated_Charcoal_for_Applications_in_Isotope_Harvesting/29610887

Effective Ion Exclusion Requires Hydration Shell Stripping

Autoren: Ritwick Kali Scott T. Milner

Schlagwörter: Biophysics, Biochemistry, Cell Biology, Pharmacology, Biotechnology, Inorganic Chemistry, Science Policy, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, entropic barrier associated, electrostatic interactions near, salt partition coefficients, hydrophobic polymer domain, hydration shells shrink, subnanometer exclude ions, neutral pores could, low entropy barrier, intrinsic counterion concentration, effective ion exclusion, salt partitioning, polymer walls, hydration shell, pores larger, narrow pores, ions begin, hydrated ions, nanostructure characterized, nanometer away, energy storage

Relation: https://figshare.com/articles/journal_contribution/Effective_Ion_Exclusion_Requires_Hydration_Shell_Stripping/30005759

Verfügbarkeit: https://doi.org/10.1021/acs.jpcb.5c03471.s001
https://figshare.com/articles/journal_contribution/Effective_Ion_Exclusion_Requires_Hydration_Shell_Stripping/30005759

Assessment of trace organic chemicals in anaerobically digested sludge and their partitioning behaviour: Simultaneous Soxhlet chemical extraction and quantification via LC-MS/MS analysis

Autoren: Enrica Ciotola Ignacio Sottorff Konrad Koch et al.

Weitere Verfasser: Enrica Ciotola Ignacio Sottorff Konrad Koch et al.

Schlagwörter: Anaerobic digestate, Emerging contaminants, Partition coefficients, Mass Spectrometry, Targeted Analysis

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001360248800001; volume:268; firstpage:1; lastpage:13; numberofpages:13; journal:WATER RESEARCH; https://hdl.handle.net/11588/988533

Verfügbarkeit: https://hdl.handle.net/11588/988533
https://doi.org/10.1016/j.watres.2024.122780

Influence of zwitterionic liquid chemical structure on separation of volatile carboxylic acids when used as stationary phases in gas chromatography

Autoren: Zeger, Victoria R. DeLair, Jessica F. Thapa, Bhawana et al.

Weitere Verfasser: Zeger, Victoria R. DeLair, Jessica F. Thapa, Bhawana et al.

Quelle: https://doi.org/10.1016/j.chroma.2025.465872.

Schlagwörter: DegreeDisciplines::Physical Sciences and Mathematics::Chemistry, DegreeDisciplines::Physical Sciences and Mathematics::Chemistry::Medicinal-Pharmaceutical Chemistry, Gas chromatography, Zwitterionic liquids, Volatile carboxylic acids, Partition coefficients, Peak asymmetry, Selectivity

Dateibeschreibung: application/pdf

Relation: https://dr.lib.iastate.edu/handle/20.500.12876/7rKo7l1r

Verfügbarkeit: https://dr.lib.iastate.edu/handle/20.500.12876/7rKo7l1r
https://hdl.handle.net/20.500.12876/7rKo7l1r