Across the spectrum of industrial sectors, including pharmaceuticals, chemicals, personal
care products, food additives and their associated regulatory agencies, there is a need to …

Determining the toxicity of chemicals is necessary to identify their harmful effects on humans,
animals, plants, or the environment. It is also one of the main steps in drug design. Animal …

The fate of administered drugs is largely influenced by their metabolism. For example,
endogenous enzyme–catalyzed conversion of drugs may result in therapeutic inactivation or …

In vitro biotransformation rates were determined for 30 chemicals, mostly fragrance
ingredients, using trout liver S9 fractions (RT-S9) and incorporated into in vitro–in vivo …

Bioaccumulation in aquatic species is a critical end point in the regulatory assessment of
chemicals. Few measured fish bioconcentration factors (BCFs) are available for fragrance …

Background Due to recent advances in data storage and sharing for further data processing
in predictive toxicology, there is an increasing need for flexible data representations, secure …

Abstract Background Pharmacokinetic/pharmacodynamic (PK/PD) indices are widely used
for the selection of optimum antibiotic doses. For β-lactam antibiotics, fT> MIC, best relates …

Model reliability is generally assessed and reported as an intrinsic component of
quantitative structure–activity relationship (QSAR) publications; it can be evaluated using …

There is demand for methodologies to establish levels of safety concern associated with
dietary exposures to chemicals for which no toxicological data are available. In such …

This paper presents an inventory of in silico screening tools to identify substance properties
of concern under the European chemicals' legislation REACH. The objective is to support …