Application of Interspecies Correlation Estimation (ICE) models and QSAR in estimating species sensitivity to pesticides

ABSTRACT

Ecological risk assessment is challenged by the need to assess hazard to the diverse communities of organisms inhabiting aquatic and terrestrial systems. Computational approaches, such as Quantitative Structure Activity Relationships (QSAR) and Interspecies Correlation Estimation (ICE) models, are useful tools that provide estimates of acute toxicity where data are lacking or limited for ecological risk assessments (ERA). This review describes the technical basis of ICE models for use in pesticide ERA that may be used in conjunction with QSAR model estimates or surrogate species toxicity data and demonstrates the potential for improving hazard assessment. Validation and uncertainty analysis of ICE model predictions are summarized and used as guidance for selecting ICE models and evaluating toxicity predictions. A user-friendly web-based ICE modelling platform (Web-ICE) is described and demonstrated through case studies. Case studies include the development of Species Sensitivity Distributions generated from QSAR and ICE estimates, comparative sensitivity for a pesticide and its degradate, and application of ICE-estimated toxicity values for listed species assessments.

KEYWORDS:

• Acute toxicity
• Interspecies Correlation Estimation models
• QSAR
• pesticide risk assessment
• Web-ICE

Acknowledgements

For database development, the authors would like to thank the multitude of colleagues that have advance interspecies toxicity estimation and the development of Web-ICE, including Deborah Vivian, Sonny Mayer, Brian Montague, Don Rodier, Pierre Mineau, Alain Baril, Brian Collins, Chris Russom, Teresa Norberg-King, Christopher Ingersoll, Ning Wang, Thomas Augspurger, Scott Dyer, Scott Belinger, Jessica Brill, Wally Schwab, and Derek Lane. We also acknowledge our support personnel: Nicole Allard, Christel Chancy, Anthony DiGirolamo, Laura Dobbins, Brandon Jarvis, Sarah Kell, Larissa Lee, Nathan Lemoine, Marion Marchetto, Cheryl Hankins, Michael Norberg, Hannah Rutter, Alice Watts, Larry Goodman, Michael Murrell, Raymond Wilhour, Susan Yee, Jill Awkerman, and Kimberly Nelson. The views expressed in this article are those of the authors and do not necessarily reflect the views or policies of the US EPA. Any mention of trade names, products, or services does not imply an endorsement by the US Government or the US EPA. The US EPA does not endorse any commercial products, services, or enterprises.

Disclosure statement

No potential conflict of interest was reported by the authors.