Method for predicting boiling point of polycyclic aromatic hydrocarbon compound based on molecular energy data

Abstract

Polycyclic aromatic hydrocarbon refers to a compound in which more than two benzene rings are connected in a condensed ring form, and is an organic pollutant widely existing in the environment. Data reports related to physicochemical properties of polycyclic aromatic hydrocarbons in literatures are few, and even if data recorded in the literatures are insufficient in precision. The main reason is that the experiment for detecting the physicochemical properties of the polycyclic aromatic hydrocarbons is complicated and more difficult. In order to overcome the defects of a traditional method, molecular structures and electronic structures of a plurality of polycyclic aromatic hydrocarbons are calculated in a full-optimization manner by utilizing a first principle density functional theory method, basic data of energy descriptors of quantum chemistry are obtained, and then the basic data are mapped and combined to obtain intermediate data of the energy descriptors; and a structure-activity relationship model between the boiling point of the polycyclic aromatic hydrocarbon and the quantum chemical energy parameters is established by using a support vector regression method based on the intermediate data, and finally the boiling point of the newly collected polycyclic aromatic hydrocarbon sample is forecasted by using the established structure-activity relationship model.

Description

technical field [0001] The invention relates to the prediction of the boiling point of polycyclic aromatic hydrocarbon compounds, in particular to a method for predicting the boiling point of polycyclic aromatic hydrocarbon compounds based on molecular energy data. Background technique [0002] Polycyclic aromatic hydrocarbons refer to compounds in which two or more benzene rings are connected in the form of condensed rings, and are a class of organic pollutants widely present in the environment. Polycyclic aromatic hydrocarbons form thousands of different compounds because the hydrogen atoms on the benzene ring can be replaced by different groups. They are also the largest type of environmental carcinogens. Among more than 1,000 carcinogens, polycyclic aromatic hydrocarbons Accounted for more than 1 / 3. There are not many data reports on the physical and chemical properties of PAHs in the literature, and even the data recorded in the literature are not accurate enough. The...

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Problems solved by technology

Most of these studies use traditional chemometric methods, such as multiple linear regression and partial least squares regression, as modeling tools, and use structural parameters calculated by semi-empirical methods as molecular descriptors to establish the structure-activity relationship of the physical and chemical properties of PAHs. Models, these are semi-empirical methods, and their parameters are relatively large, which brings a certain amount of noise data, resulting in the accuracy of the results being questionable, and the interpretability of the results is relatively poor

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