Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method

The invention discloses a method for forecasting the acute toxicity of organic compounds by building a quantitative structure-activity relationship model with a quantum chemistry method. The method fully geometrically optimizes compound structures by using a Gaussian procedure so as to obtain quantum chemistry parameters including molecular volume, relative molecular mass, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gaps of frontier molecular orbital, dipole moment, solvation energy, electron energy and the like; using the quantum chemistry parameters and a hydrophobicity parameter as structural descriptors; in combination with toxicity data, quantitative relationship equations between various structural descriptors and toxicity are established according to a written procedure based on partial least square stepwise linear regression to obtain the multiple correlation coefficient, F-test value and sum of squared residuals, and then the model is verified so as to guarantee the external predictive ability. Therefore, the method can quickly and effectively forecast the toxicity of organic compounds to be studied, and provide necessary basic data for risk assessment and supervision of chemicals.