Method for predicting reaction activity and carcinogenicity of cyclic organic matters by quantum chemistry calculation

Abstract

The invention discloses a method for predicting reaction activity and carcinogenicity of cyclic organic matters by quantum chemistry calculation, which comprises the following steps of: optimizing energy and structures of various structures according to molecular structures of a plurality of organic compounds in an IARC database, performing energy and wave function calculation of different electronic states on the basis, and comparing obtained parameters to establish quantitative index prediction and carcinogenicity prediction of the reaction activity of the cyclic organic matter. Based on wave function analysis of a concept density functional theory (CDFT), quantum chemical parameters such as a global index, a real space function and an atomic index of a compound are calculated to serve as prediction descriptors, classification is carried out in combination with an IARC database, and five optimal descriptors are screened out. The model is clear in application domain and has good robustness and prediction capability. The prediction method provided by the invention can accurately and efficiently complete prediction of toxicity and carcinogenicity of the compound, and provides an effective method for health hazard evaluation of the organic compound.

Description

technical field [0001] The invention relates to a method for predicting cyclic organic matter, in particular to a method for predicting the reactivity and carcinogenicity of cyclic organic matter by quantum chemical calculation. Background technique [0002] With the acceleration of the global development process, as well as the production and application of a large number of chemical substances, the types and quantities of emissions to the environment, food, and drinking water are increasing, and the safety assessment and environmental assessment of chemical substances are becoming more and more important. . Among them, the cyclic compounds that have the greatest impact on life and health and are the most widely concerned are cyclic compounds and derivatives of polycyclic aromatic hydrocarbons that are easy to form oxidation or nitration, and their derivatives are often more toxic and carcinogenic. Therefore, obtaining the hazardous properties of cyclic organics and their ...

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Problems solved by technology

However, in actual research and analysis, these data must be obtained through experiments, and facing a large number of organic compounds that already exist and are about to be put into use, the

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