Hierarchical Rules for Read-Across and In Silico Models of Mutagenicity

Abstract

A broad set of rules has been implemented within the ToxRead software for read-across of chemicals for bacterial mutagenicity. These rules were obtained by manually analyzing more than 6000 chemicals and the associated chemical classes. A hierarchy of rules was established to identify those most specifically relating to the target compounds, linked in sequence to the other, more generic ones, which may match with the target compound. Rules related to both mutagenicity and lack of mutagenicity were found. Some of the latter are exceptions to the mutagenicity rules, while others are modulators of activity. These rules can also be used to predict mutagenicity, offering good performance.

Keywords:

• read-across
• structural alerts
• mutagenicity
• REACH regulation

ACKNOWLEDGMENTS

We thank EC LIFE projects CALEIDOS and PROSIL.