Fresh water acute criteria prediction method based on quantitative structure-activity relationship for metals

A fresh water acute criteria prediction method based on a quantitative structure-activity relationship for metals, comprising:

• predicting an unknown toxic endpoint of a metal according to a quantitative relationship between structural characteristics of heavy metal ions and acute toxicity effects of aquatic organisms, and hazard concentrations for protecting the aquatic organisms of different proportions are derived from sensitivity distribution analysis on different species;
• a specific process is as follows:
• step a, acquiring, screening, calculating and summarizing modeling toxicity data;
• step b, screening five-phylum and eight-family aquatic model organisms;
• step c, building a data set of metal ion's structural descriptors, and performing linear regression analysis between each structural parameter as an independent variable and toxic endpoints, to obtain structural descriptors in the top two by virtue of correlation coefficient sorting;
• step d, building a metal toxicity predictive model and performing a robustness test, establishing a multiple regression equation, estimating parameters, and inspecting by adopting a value P corresponding to statistic F;
• step e, performing internal validation on a quantitative structure-activity relationship (QSAR) model;
• step f, calculating an application domain of the model;
• and for a calibrated model, drawing a leverage vs residuals diagram by taking a leverage value h as a horizontal ordinate and taking a standardized residual of each data point as a vertical ordinate;
• and
• step g, screening and predicting an unknown toxicity of a metal and a criteria value by adopting the obtained toxicity prediction value and species sensitivity analysis.