We recently connected with friends and colleagues during this year’s Occupational Toxicology Roundtable in Cleveland, Ohio. We presented on the use of in silico tools in two main areas: (Q)SAR model validation/development, and the derivation of safety limits.
Two presentations were delivered on (Q)SAR model validation/development. The first presentation titled ‘Validation/acceptance of (Q)SAR models to predict acute toxicity’ reviewed the fitness for purpose of in silico models to predict acute toxicity. An evaluation of the acute oral toxicity model’s performance against a blinded set of structures demonstrated accurate and/or conservative predictions of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) categories. In the second presentation we discussed how proprietary knowledge has been incorporated into the skin sensitization models to improve performance. Such performance has been evaluated against a blinded set of structures.
A third presentation was focused on how in silico tools can contribute to the derivation of safety limits. We examined the use of (Q)SAR and read-across approaches to derive safety limits and demonstrated processes for identifying suitable analogs through an evaluation of structural, physico-chemical, and biological activity of target and source compounds.
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Author: Candice Johnson, PhD, Senior Research Scientist at Instem.