Method for predicting reduction rate constant of nitroaromatic compound

Abstract

The invention discloses a method for predicting the reduction rate constant of a nitroaromatic compound. The method is characterized in that on the basis that a compound structure is known, a Gaussiansoftware program package is used to perform geometric full optimization on the molecular structure of the nitroaromatic compound to obtain quantum chemical parameters such as molecule volume Vm, EHOMO (energy of highest occupied molecular orbital), ELUMO (energy of highest unoccupied molecular orbital), frontier orbital energy level difference delta E, dipole moment mu, molecular polarizability alpha, IP (ionization potential) and compound total energy to serve as structure descriptors, the obtained structure descriptors are combined with reduction rate data, a partial least squares stepwiselinear regression method is used to build a quantitative relation equation between the structure descriptors and the reduction rates, and model verification is performed to guaranteed model predictingability. By the method, the reduction rate constant of the to-be-researched nitroaromatic compound can be effectively predicted, and necessary basic data can be provided for the durability, ecological risk evaluation and monitoring of nitroaromatic compound chemical products.

Description

technical field

[0001] The invention relates to the field of ecological risk assessment testing strategies, in particular to a method for predicting the reduction rate constant of nitroaromatic compounds by constructing a quantitative structure-activity relationship model through a quantum chemical method. Background technique

[0002] Due to the strong electron-withdrawing group -NO in nitroaromatic compounds 2 It has a strong electronic effect on the carbon atom and other substituents on the benzene ring; therefore, reducing the nitro group to the corresponding amino group is one of the important ways for the transformation and degradation of this type of compound in the environment. The reduction rate constant of nitroaromatic compounds is a parameter that characterizes the reaction intensity and ability of this type of compound during reduction. The larger the value, the stronger the reaction ability of this type of compound during reduction, and the easier it is to be r...

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