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Machine learning-based prediction of toxicity of organic compounds towards fathead minnow.

ABSTRACT: Predicting the acute toxicity of a large dataset of diverse chemicals against fathead minnows (Pimephales promelas) is challenging. In this paper, 963 organic compounds with acute toxicity towards fathead minnows were split into a training set (482 compounds) and a test set (481 compounds) with an approximate ratio of 1 : 1. Only six molecular descriptors were used to establish the quantitative structure-activity/toxicity relationship (QSAR/QSTR) model for 96 hour pLC₅₀ through a support vector machine (SVM) along with genetic algorithm. The optimal SVM model (R ² = 0.756) was verified using both internal (leave-one-out cross-validation) and external validations. The validation results (q _int ² = 0.699 and q _ext ² = 0.744) were satisfactory in predicting acute toxicity in fathead minnows compared with other models reported in the literature, although our SVM model has only six molecular descriptors and a large data set for the test set consisting of 481 compounds.

SUBMITTER: Chen X

PROVIDER: S-EPMC9056962 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Machine learning-based prediction of toxicity of organic compounds towards fathead minnow.

Chen Xingmei X Dang Limin L Yang Hai H Huang Xianwei X Yu Xinliang X

RSC advances 20200901 59

Predicting the acute toxicity of a large dataset of diverse chemicals against fathead minnows (Pimephales promelas) is challenging. In this paper, 963 organic compounds with acute toxicity towards fathead minnows were split into a training set (482 compounds) and a test set (481 compounds) with an approximate ratio of 1 : 1. Only six molecular descriptors were used to establish the quantitative structure-activity/toxicity relationship (QSAR/QSTR) model for 96 hour pLC50 ...[more]

PMID: 35517078

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Project description:Acute toxicity of the fathead minnow (Pimephales promelas) is an important indicator to evaluate the hazards and risks of compounds in aquatic environments. The aim of our study is to explore the predictive power of the quantitative structure-activity relationship (QSAR) model based on a radial basis function (RBF) neural network with the joint optimization method to study the acute toxicity mechanism, and to develop a potential acute toxicity prediction model, for fathead minnow. To ensure the symmetry and fairness of the data splitting and to generate multiple chemically diverse training and validation sets, we used a self-organizing mapping (SOM) neural network to split the modeling dataset (containing 955 compounds) characterized by PaDEL-descriptors. After preliminary selection of descriptors via the mean decrease impurity method, a hybrid quantum particle swarm optimization (HQPSO) algorithm was used to jointly optimize the parameters of RBF and select the key descriptors. We established 20 RBF-based QSAR models, and the statistical results showed that the 10-fold cross-validation results (R cv10 2) and the adjusted coefficients of determination (R adj 2) were all great than 0.7 and 0.8, respectively. The Q ext 2 of these models was between 0.6480 and 0.7317, and the R ext 2 was between 0.6563 and 0.7318. Combined with the frequency and importance of the descriptors used in RBF-based models, and the correlation between the descriptors and acute toxicity, we concluded that the water distribution coefficient, molar refractivity, and first ionization potential are important factors affecting the acute toxicity of fathead minnow. A consensus QSAR model with RBF-based models was established; this model showed good performance with R 2 = 0.9118, R cv10 2 = 0.7632, and Q ext 2 = 0.7430. A frequency weighted and distance (FWD)-based application domain (AD) definition method was proposed, and the outliers were analyzed carefully. Compared with previous studies the method proposed in this paper has obvious advantages and its robustness and external predictive power are also better than Xgboost-based model. It is an effective QSAR modeling method.

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Machine learning-based prediction of toxicity of organic compounds towards fathead minnow.

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Machine learning-based prediction of toxicity of organic compounds towards fathead minnow.

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