Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus

Abstract

Growing interest in environmental toxicity assessment using Thamnocephalus platyurus as organism has led to an increased availability of acute toxicity data. Despite this growing interest in tests with this organism, however, to the best of our knowledge there are no computational models to predict the acute toxicity in T. platyurus. In view of the limited number of in silico models for this crustacean, we developed Quantitative Structure-Activity Relationship (QSAR) models for the prediction of acute toxicity towards T. platyurus, reflected by the 24h LC_50, using publicly available data according to the ISO 14380:2011 guideline. Two models were developed following the principles of QSAR modeling recommended by the Organization for Economic Cooperation and Development (OECD). We used partial least squares and gradient boosting machine techniques, which gave encouraging statistical quality in our data set.

Keywords: Acute toxicity; In silico aquatic toxicology; QSAR; Thamnocephalus platyurus.