Ensemble QSAR Modeling to Predict Multispecies Fish Toxicity Lethal Concentrations and Points of Departure.

ABSTRACT: QSAR modeling can be used to aid testing prioritization of the thousands of chemical substances for which no ecological toxicity data are available. We drew on the U.S. Environmental Protection Agency's ECOTOX database with additional data from ECHA to build a large data set containing in vivo test data on fish for thousands of chemical substances. This was used to create QSAR models to predict two types of end points: acute LC₅₀ (median lethal concentration) and points of departure similar to the NOEC (no observed effect concentration) for any duration (named the "LC₅₀" and "NOEC" models, respectively). These models used study covariates, such as species and exposure route, as features to facilitate the simultaneous use of varied data types. A novel method of substit

SUBMITTER: Sheffield TY 

PROVIDER: S-EPMC7047609 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature