Review of Data Sources, QSARs and Integrated Testing Strategies for Aquatic Toxicity

This review collects information on sources of aquatic toxicity data and computational tools for estimation of chemical toxicity aquatic to aquatic organisms, such as expert systems and quantitative structure-activity relationship (QSAR) models. The review also captures current thinking of what constitutes an integrated testing strategy (ITS) for this endpoint. The emphasis of the review is on the usefulness of the models and for the regulatory assessment of chemicals, particularly for the purposes of the new European legislation for the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), which entered into force on 1 June 2007. Effects on organisms from three trophic levels (fish, Daphnia and algae) were subject of this review. In addition to traditional data sources such as databases, papers publishing experimental data are also identified. Models for narcoses, general (global) models as well as models for specific chemical classes and mechanisms of action are summarised. Where possible, models were included in a form allowing reproduction without consultation with the original paper. This review builds on work carried out in the framework of the REACH Implementation Projects, and was prepared as a contribution to the EU funded Integrated Project, OSIRIS. LIST OF ABBREVIATIONS ASTER ASsessment Tools for the Evaluation of Risk ASTM American Society for Testing and Materials EC European Commission EC Effective Concentration ECB European Chemicals Bureau ECETOC European Centre for Ecotoxicology and Toxicology of Chemicals EINECS European INventory of Existing Commercial chemical Substances ELUMO Energy of the Lowest Unoccupied Molecular Orbital EPA Environmental Protection Agency ESIS European chemical Substances Information System (ECB) EU European Union FHM Fathead minnow ITS Integrated (Intelligent) Testing Strategy HPV High Production Volume JRC Joint Research Centre Kow Octanol-water partition coefficient LC50 Lethal concentration to 50% of the test animals LOEC Lowest observed effect concentration MATC Maximum Acceptable Toxicant Concentration n Number of chemicals NOEC No Observed Effect Concentration OECD Organisation for Economic Cooperation and Development PNEC Predicted No-Effect Concentration QAAR Quantitative Activity-Activity Relationship QSAAR Quantitative Structure-Activity-Activity Relationship QMRF (Q)SAR Model Reporting Format (Q)SAR (Quantitative) Structure Activity Relationship REACH Registration, Evaluation, Authorisation & Restriction of Chemicals r Coefficient of determination RIP REACH Implementation Project TG Test Guideline s Standard error of estimate SMILES Simplified Molecular Input Line Entry System