ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals

^£Presented at the 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), 16–20 June 2014, Milan, Italy.

Abstract

Life sciences, and toxicology in particular, are heavily impacted by the development of methods for data collection and data analysis; they are moving from an analytical approach to a modelling approach. The scarce availability of experimental data is a known bottleneck in assessing the properties of new chemicals. Even when a model is available, the resulting predictions have to be assessed by close scrutiny of the chemicals and the biological properties of the compounds concerned. To avoid unnecessary testing, a read across strategy is often suggested and used. In this paper we discuss how to improve and standardize read across activity using ad hoc visualization and data search methods which use similarity measures and fragment search to organize in a chart a picture of all the relevant information that the expert needs to make an assessment. We show in particular how to apply our system to the case of mutagenicity.

Keywords:

• read across
• mutagenicity
• REACH
• similarity
• VEGA
• SAR
• QSAR

Acknowledgements

We acknowledge the financial contribution of the LIFE programme, projects CALEIDOS and PROSIL. We are grateful to the NVIDIA academic partnership for providing the GPU nVidia Tesla™ C1060 board.

Notes

^£ Presented at the 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014), 16–20 June 2014, Milan, Italy.