This invention relates to a
machine learning-based method and
system for predicting interspecific
toxicity. The method acquires
toxicity data of the same chemical to both alternative and predicted species, calculates its molecular descriptors, and preprocesses them to select descriptors suitable for modeling. Combining the
toxicity data of the alternative species with the selected descriptors as independent variables and the
toxicity data of the predicted species as the dependent variable, a
machine learning
algorithm is used to construct an interspecific toxicity relationship prediction model. The model's performance is then evaluated and validated through cross-validation. For a chemical to be predicted, only its
toxicity data to an alternative species and related molecular descriptors need to be acquired. The validated final interspecific relationship prediction model is then used to predict the toxicity of the chemical to the predicted species. Compared to existing technologies, this invention utilizes a reliable model to efficiently and accurately predict the
potential toxicity of a chemical to a target predicted species, effectively reducing the cost and time of traditional cross-species toxicity testing.