Nominal effect concentrations from in vitro toxicity assays may lead to inaccurate estimations
of in vivo toxic doses because the nominal concentration poorly reflects the concentration at …

The conductor‐like screening model COSMO, a variant of the dielectric continuum solvation
models, has become very popular due to its algorithmic simplicity, numerical stability, and its …

Despite decades of research on per-and polyfluoroalkyl substances (PFAS), fundamental
obstacles remain to addressing worldwide contamination by these chemicals and their …

Exposure to poly-and perfluoroalkyl substances (PFASs) has been linked to many negative
health impacts in humans and wildlife. Unlike neutral hydrophobic organic pollutants, many …

The objective of the present study was to review the current knowledge regarding the
bioaccumulation potential of ionizable organic compounds (IOCs), with a focus on the …

High-throughput in vitro bioassays are becoming increasingly important in the risk
characterization of anthropogenic chemicals. Large databases gather nominal effect …

In this work, we deliver a proof of concept for a fast method that introduces pH effects into
classical coarse-grained (CG) molecular dynamics simulations. Our approach is based upon …

This study determined the sorption affinity to artificial phospholipid membranes (K MW) for
series of perfluorinated carboxylates (PFCAs), perfluorinated sulfonates (PFSAs), alkyl …

Abstract Effect‐based trigger (EBT) values for in vitro bioassays are important for surface
water quality monitoring because they define the threshold between acceptable and poor …

The quantum chemically based conductor-like screening model for realistic solvation
COSMO-RS is a rather general method for predicting the chemical potentials–and thus the …