John Wiley & Sons, Ltd.

Development and validation of a QSAR for chronic narcosis to fish

Vertebrate testing under REACH is discouraged and the use of alternative non‐testing approaches such as QSARs (Quantitative Structure Activity Relationships) is encouraged. However, robust QSARs predicting chronic ecotoxicity of organic compounds to fish are not available. The Ecological Structure Activity Relationships (ECOSAR) Class Program is a computerized predictive system that estimates the acute and chronic toxicity of organic compounds for several chemical classes based on their log Kow. For those chemical classes for which chronic training data sets are lacking, acute to chronic ratio's are used to predict chronic toxicity to aquatic organisms. Although ECOSAR reaches a high score against the OECD principles for QSAR validation, the chronic QSARs in ECOSAR are not fully compliant with OECD criteria in the framework of REACH and/or CLP. The objective of this present study is to develop a chronic ecotoxicity QSAR for fish for compounds acting via non‐polar and polar narcosis. These QSARs were built using a database of quality screened toxicity values, considering only chronic exposure durations and relevant endpoints. After statistical multivariate diagnostic analysis, literature based mechanistically relevant descriptors were selected to develop a multivariate regression model. Finally, these QSARs were tested for their acceptance for regulatory purposes and were found to be compliant with the OECD principles for the validation of a QSAR. Environ Toxicol Chem © 2013 SETAC

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