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The European Union Cosmetics Directive (adopted in 2003) banned the use of animals for testing cosmetic ingredients and the final deadline for compliance was March 2013. The development of alternative methods of safety assessment was therefore essential to ensure both consumer protection and viability of the cosmetics industry. Our research has focussed on the development of computational alternatives to animal testing, including the identification of structural alerts that have been encoded into computational workflows to support toxicity prediction. These methods have delivered tools to the cosmetics industry in Europe and worldwide to enable them to comply with the directive and develop new products. Our findings have also been used to inform thinking and policy in Europe and to develop a new approach to the safety assessment of cosmetics.
Research at the University of Leeds has underpinned the company Lhasa Ltd. which has made widely available the toxicity prediction software currently known as Derek Nexus. The use of Derek Nexus by large pharmaceutical companies to support drug development is effectively universal. Toxicology prediction software has led to changes in guidelines issued by regulatory authorities and to industry-wide changes to the investigation of the toxicity of trace impurities. These changes have reduced the resources needed for experimental investigation of toxicity, and have increased revenues derived from launched drugs by extending their patent period of exclusivity. Lhasa Ltd. derives income in support of its charitable aims from Derek Nexus , and a related product Meteor Nexus (Meteor) also based on research undertaken in Leeds. The company reported revenues over £5.4M in 2012 and employs 71 highly qualified staff.
Research in quantum-mechanical methods, conducted at the School of Chemistry at Cardiff University, has resulted in the creation of an innovative software package called Molpro. Molpro provides the ability to calculate from first principles (ab initio) the properties of molecular matter. It is unique and differs from other quantum chemistry packages because, using local electron correlation methods, it significantly reduces the increase of the computational cost with molecular size. This means highly accurate computations can be performed for much larger molecules than with most other programs, and the screening of far wider libraries of potential new materials is enabled. Consequently, Molpro is extremely valuable to the global chemical and pharmaceutical industries and has been endorsed and applied by major international corporations that manufacture products that are used by a wide range of industries (including cosmetics, automotive and construction). Examples are BASF, Mitsubishi Chemical Group, Sasol and Nissan Chemical Industries.
The software is distributed under licence through Cardiff University and resellers, operating in China, Japan, Brazil, Taiwan, Russia, Poland and the USA. During the REF period, it has generated over £1.75M in revenue, and is used by over 650 organisations worldwide. Accordingly the impact claimed is extensive economic gain and impact on practitioners and professional services.
The safety assessment of drugs and other chemicals relies upon studies in experimental animals. Whilst these are useful surrogates, extrapolation to humans requires several assumptions. Professor Boobis led an international group under the auspices of the World Health Organisation (WHO), to develop a framework for the systematic and transparent assessment of such experimental data. Within this framework, the toxicological effect of a chemical is broken down into a series of intermediate steps, comprising a mode of action. This enables qualitative and quantitative comparison between experimental animals and humans. The framework has impacted on risk assessment policy both nationally and internationally, on product development, and on risk assessments of combined exposure to chemicals.
Hundreds of synthetic chemicals contaminate our food and water. Brunel's research shows harmful cumulative cocktail effects of low levels of contaminants in food and water, previously thought to be safe. The active translation of these results into European chemicals legislation also ensured a sound basis for including multiple chemical exposures in risk assessment. By working with the European Food Safety Authority, we demonstrated a viable approach to grouping chemicals for mixtures risk assessment. Based on our research, a totally new approach to grouping chemicals for mixtures risk assessment has been decided. This will influence maximum residue levels for toxic pesticides in food in Europe leading to better protection of consumers against the increased risks of harm due to multiple pesticide residues present in the majority of food items.