Publications related to Partition coefficient

Unraveling the Uptake of Glyoxal on a Diversity of Natural Dusts and Surrogates: Linking Dust Composition to Glyoxal Uptake and Estimation of Atmospheric Lifetimes

The uptake of glyoxal (Gly) on 28 different samples with varying mineralogical origins, such as clays, mineral proxies, and natural dusts from the major arid regions of the Earth, was determined. Experiments were performed at ambient temperature inside a K ...

Amer Chemical Soc2024

The Bioaccumulation of Ionizable Organic Compounds in Fish Cell Lines

Fabian Gerhard Peter Balk

Bioaccumulation is defined as the enrichment of a compound in an organism relative to the surrounding water or its food, and is an important endpoint in chemical risk assessment. Under laboratory conditions, bioaccumulation is measured as bioconcentration ...

EPFL2023

Using continuous electrical conductivity measurements to derive major solute concentrations in karst systems

Paolo Benettin

Hydrochemical data of karst springs provide valuable insights into the internal hydrodynamical functioning of karst systems and support model structure identification. However, the collection of high-frequency time series of major solute species is limited ...

WILEY2023

A Strategy to Conjugate Bioactive Fragments to Cytotoxic Diiron Bis(cyclopentadienyl) Complexes

Paul Joseph Dyson, Mouna Hadiji, Silvia Schoch, Sarah Alexandra Pais Pereira

A series of bioactive molecules were synthesized from the condensation of aspirin or chlorambucil with terminal alkynes bearing alcohol or amine substituents. Insertion of the resulting alkynes into the iron-carbyne bond of readily accessible diiron bis(cy ...

AMER CHEMICAL SOC2021

Predicting exposure concentrations of chemicals with a wide range of volatility and hydrophobicity in different multi-well plate set-ups

Kristin Schirmer, Julita Maria Stadnicka-Michalak

Quantification of chemical toxicity in small-scale bioassays is challenging owing to small volumes used and extensive analytical resource needs. Yet, relying on nominal concentrations for effect determination maybe erroneous because loss processes can sign ...

NATURE RESEARCH2021

The solubility parameters of carbon dioxide and ionic liquids: Are they an enigma?

Vassily Hatzimanikatis

In a recent article entitled "Solubility Parameter of Carbon Dioxide-an Enigma"[1], Marcus reported the literature values for the solubility parameter of liquid carbon dioxide (CO2) at 298 K with discrepancies as large as 200%. An analogous article on ioni ...

ELSEVIER2021

Controlling lignin solubility and hydrogenolysis selectivity by acetal-mediated functionalization

Jeremy Luterbacher, Anastasiia Komarova, Graham Reid Dick

Existing lignocellulosic biomass fractionation processes produce lignin with random, interunit C-C bonds that inhibit its depolymerization and constrain its use. Here, we exploit the aldehyde stabilization of lignin to tailor its structure, functionality, ...

2022

Wetting of nanopores probed with pressure

Aleksandra Radenovic, Andrey Chernev, Sanjin Marion, Michal Daniel Macha, Sebastian James Davis

Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized pores allows better ...

ROYAL SOC CHEMISTRY2021

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Athanasios Nenes, Yan Feng

In this work, we utilize a rich set of simulated and ground-based observational data in Tianjin, China to examine and compare the differences in aerosol acidity and composition predicted by three popular thermodynamic equilibrium models: ISORROPIA II, the ...

AMER CHEMICAL SOC2019

Beyond Cartesian Representations for Local Descriptors

Pascal Fua, Kwang Moo Yi, Anastasiia Mishchuk, Eduard Trulls Fortuny, Patrick Winfried Josef Ebel

The dominant approach for learning local patch descriptors relies on small image regions whose scale must be properly estimated a priori by a keypoint detector. In other words, if two patches are not in correspondence, their descriptors will not match. A s ...

IEEE COMPUTER SOC2019

Characterizing the Effects of a “Switchable Water” Additive on the Aqueous Solubility of Small Molecules

Paul Joseph Dyson, Philip Gregory Jessop, Sarika Burra

“Switchable water” is an aqueous solution containing a water‐soluble amine additive that exhibits CO2‐switchable properties, such as large changes in ionic strength, by forming an ammonium bicarbonate salt. Switchable water has been used to reversibly “sal ...

2018

α-Diimines as Versatile, Derivatizable Ligands in Ruthenium(II) p-Cymene Anticancer Complexes

Paul Joseph Dyson, Lucinda Kate Batchelor

α-Diimines are among the most robust and versatile ligands available in synthetic coordination chemistry, possessing finely tunable steric and electronic properties. A series of novel cationic ruthenium(II) p-cymene complexes bearing simple α-diimine ligan ...

2018

Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

Jeremy Samuel Arey, Deedar Nabi

The chemical parameters needed to explain and predict bioavailability, biodynamics, and baseline toxicity are not readily available for most nonpolar chemicals detected in the environment. Here, we demonstrate that comprehensive two-dimensional gas chromat ...

Amer Chemical Soc2017

Molecular Structure Inhibiting Synergism in Charged Surfactant Mixtures: An Atomistic Molecular Dynamics Simulation Study

Satoshi Takahama, Mária Lbadaoui-Darvas

Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...

American Chemical Society2017

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Hristo Plamenov Varbanov

The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...

Elsevier Science Inc2016

Simulating gas-liquid-water partitioning and fluid properties of petroleum under pressure: Implications for deep-sea blowouts

Jeremy Samuel Arey, Jonas Gros

With the expansion of offshore petroleum extraction, validated models are needed to simulate the behaviors of petroleum compounds released in deep (>100 m) waters. We present a thermodynamic model of the densities, viscosities, and gas-liquid-water partiti ...

Amer Chemical Soc2016

Multi-index stochastic collocation convergence rates for random PDEs with parametric regularity

Fabio Nobile, Lorenzo Tamellini

We analyze the recent Multi-index Stochastic Collocation (MISC) method for computing statistics of the solution of a partial differential equation (PDE) with random data, where the random coefficient is parametrized by means of a countable sequence of term ...

2016

Advances in predicting organic contaminant abatement during ozonation of municipal wastewater effluent: reaction kinetics, transformation products, and changes of biological effects

Urs von Gunten, Yun Ho Lee

Ozonation of municipal wastewater effluent has been considered in recent years as an enhanced wastewater treatment technology to abate trace organic contaminants (micropollutants). The efficiency of ozonation for micropollutant abatement depends on (1) the ...

Royal Soc Chemistry2016

Chemical Characterisation of Deep Earth Reservoirs

Hélène Marie Piet

Seismic imaging of the internal Earth has emphasized the inhomogeneity of its mantle. This interface layer of nearly 3000 km surrounding the central metallic core conducts heat released from the latter, which played a significant role in shaping the actual ...

EPFL2016

Effect of water velocity on the uptake of polychlorinated biphenyls (PCBs) by silicone rubber (SR) and low-density polyethylene (LDPE) passive samplers. An assessment of the efficiency of performance reference compounds (PRCs) in river-like flow conditions

Luiz Felippe De Alencastro, Nicolas Estoppey, Julien Omlin, Adrien Schopfer

One aim of this study is to determine the impact of water velocity on the uptake of indicator polychlorinated biphenyls (iPCBs) by silicone rubber (SR) and low-density polyethylene (LDPE) passive samplers. A second aim is to assess the efficiency of perfor ...

Elsevier Science Bv2014