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Updated: Mar 26, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Development of algal interspecies correlation estimation models for chemical hazard assessment
Jessica L Brill1, Scott E Belanger1, Joel G Chaney2
1Environmental Stewardship and Sustainability, Mason Business Center, Procter & Gamble, Cincinnati, Ohio, USA.
Abstract:
Web-based Interspecies Correlation Estimation (ICE) is an application developed to predict the acute toxicity of a chemical from 1 species to another taxon. Web-ICE models use the acute toxicity value for a surrogate species to predict effect values for other species, thus potentially filling in data gaps for a variety of environmental assessment purposes. Web-ICE has historically been dominated by aquatic and terrestrial animal prediction models. Web-ICE models for algal species were essentially absent and are addressed in the present study. A compilation of public and private sector-held algal toxicity data were compiled and reviewed for quality based on relevant aspects of individual studies. Interspecies correlations were constructed from the most commonly tested algal genera for a broad spectrum of chemicals. The ICE regressions were developed based on acute 72-h and 96-h endpoint values involving 1647 unique studies on 476 unique chemicals encompassing 40 genera and 70 species of green, blue-green, and diatom algae. Acceptance criteria for algal ICE models were established prior to evaluation of individual models and included a minimum sample size of 3, a statistically significant regression slope, and a slope estimation parameter ≥0.65. A total of 186 ICE models were possible at the genus level, with 21 meeting quality criteria; and 264 ICE models were developed at the species level, with 32 meeting quality criteria. Algal ICE models will have broad utility in screening environmental hazard assessments, data gap filling in certain regulatory scenarios, and as supplemental information to derive species sensitivity distributions. Environ Toxicol Chem 2016;35:2368-2378. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.
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