Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), ...

Abstract: In silico models for membrane permeability have been based on values measured for single pH. Depending on the diet (fasted/fed state) and part of human intestinal the range of pH varies approximately from 2.4 to 8.0. This motivated to study and model membrane permeability of chemicals considering range of pH in the human intestinal. For this effective membrane ...