Random forest algorithm-based classification model of pesticide aquatic toxicity to fishes

Aquatic toxicity of pesticides can result in poisoning of many non-target organisms, of which various fishes are the most prominent one. It is a challenge to predict the toxicity (LC₅₀) classes of organic pesticides to various fish species from global QSAR models with a larger applicability domain. In this paper, by applying the random forest (RF) algorithm for a two-class problem, only eight molecular descriptors were used to develop a quantitative structure-activity relationship (QSAR) model for 1106 toxicity data (96 h, LC₅₀) of organic pesticides to various fish species including Oncorhynchus mykiss, Lepomis macrochirus, Pimephales promelas, Brachydanio rerio, Cyprinodon, Cyprinus carpio, etc. By the prediction of the optimal RF Model I (ntree =280, mtry = 3 and nodesize = 5), the training set (885 organic pesticides) has the prediction accuracies of 99.6% for Class 1 (LC₅₀ ≤ 10) and 96.7% for Class 2 (LC₅₀ > 10); the test set (221 organic pesticides) has the accuracies being 90.8% for Class 1 and 91.2% for Class 2. The optimal RF Model I is satisfactory compared with other QSAR model reported in the literature, although its descriptor subset is small.