Butylated hydroxytoluene (BHT) is one of the most commonly used synthetic antioxidants in
food, cosmetic, pharmaceutical and petrochemical products. BHT is considered safe for …

Chemicals present in food have various origins–they can be naturally occurring,
intentionally added (additives, flavourings, preservatives, supplements), or inadvertently …

Food additives are considered to be the catalysts and headstones of the modern food
industry, affecting every step of food production, processing, and storage. The urgent need …

Bisphenol A (BPA), a synthetic compound widely used as a building block for polycarbonate
plastics, has been declared in the European Union (EU) as a substance of very high …

Introduction: Computational methods have been widely applied to toxicology across
pharmaceutical, consumer product and environmental fields over the past decade. Progress …

Molecular graphics systems originated from the requirement to produce visual images of the
three-dimensional structures obtained from X-ray crystallographic determinations of organic …

Ever growing numbers of chemicals in food and drinking water make it impossible to
address safety by classical approaches in toxicology. In silico chemical methods could be a …

Statistical, expert system, and machine learning methods among others have been used to
develop in silico tools for the prediction of toxicological hazard from chemical structure. The …

A variety of environmental toxicants such as heavy metals, pesticides, organic chemicals, etc
produce harmful effects in our living systems. In the literature, various reports have indicated …

This chapter outlines state-of-the art computational chemistry techniques that can be used to
develop mechanistic descriptors for predictive models. For the reader to gain appreciation …