The invention belongs to the technical field of high-
throughput screening for
chemical risk management, and discloses a method for screening chemicals with 90-day equivalent
toxicity based on a stacked integrated model. Calculating molecular characteristics according to simplified molecular linear input specifications of chemicals, and preprocessing and screening the molecular characteristics; according to the model, a
support vector machine, extreme gradient lifting and a multi-layer
perceptron serve as base classifiers,
logistic regression serves as a meta learning device, fusion of multi-
model prediction results is achieved through a stacking integration strategy, and the stability and generalization performance of the model are improved. The performance of the model is evaluated through the accuracy rate and the area under the subject working characteristic curve, and the
application domain of the model is represented by structure-activity relation morphology analysis according to the QSAR evaluation framework of the economic cooperation and development organization, so that the model is ensured to have reliability and
interpretability in screening of chemicals in the
application domain. According to the method, the chemicals with 90-day
toxicity in the
application domain are effectively screened, and a tool is provided for sound management of the chemicals.