Global classification models for predicting acute toxicity of chemicals towards Daphnia magna

Molecular descriptors reflecting structural information on hydrophobicity, reactivity, polarizability, hydrogen bond and charged groups, were used to predict the toxicity (pLC₅₀) of chemicals towards Daphnia magna with global quantitative structure-activity/toxicity relationship (QSAR/QSTR) models. A sufficiently large dataset including 1517 chemical toxicity to Daphnia magna was divided into a training set (758 pLC₅₀) and a test set (759 pLC₅₀). By applying random forest algorithm, two classification models, Class Model A and Class Model B were developed, having prediction accuracy, sensitivity and specificity above 85% for Class 1 (with pLC₅₀ ≤ 4.48) and Class 2 (with pLC₅₀ > 4.48). The Class Model A was based on nine molecular descriptors and RF parameters of nodesize = 1, ntree = 80 and mtry = 2, and yielded accuracy of 92.3% (training set), 85.6% (test set) and 88.9% (total data set). Class Model B was based on ten descriptors and parameters, nodesize = 1, ntree = 90 and mtry = 2, produced accuracy of 88.3% (training set), 86.8% (test set) and 87.5% (total data set). The two classification models were satisfactory compared with other classification model reported in the literature, although classification models in this work dealt with more samples. Thus, the two classification models with a larger applicability domain provided efficient tools for assessing chemical aquatic toxicity towards Daphnia magna.