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A Method for Predicting Chlorine Radical Reaction Rate Constants of Organic Chemicals Using a Quantitative Structure-Activity Relationship Model

A technology of reaction rate constants and organic chemicals, applied in chemical data mining, computer combinatorial chemistry, chemical statistics, etc., can solve problems such as failure to follow the QSAR model construction and verification guidelines, poor model mechanism interpretability, and narrow application domain. , to achieve the effect of interpretability and transparency improvement, good prediction effect and wide application domain

Active Publication Date: 2021-05-04
DALIAN UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

But it is only applicable to a single H extraction reaction pathway, ignoring the Cl addition reaction pathway
[0006] In general, all existing Cl models have the problem of narrow application domains, most models have poor mechanism interpretation, and do not follow the QSAR model construction and verification guidelines promulgated by OECD

Method used

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  • A Method for Predicting Chlorine Radical Reaction Rate Constants of Organic Chemicals Using a Quantitative Structure-Activity Relationship Model
  • A Method for Predicting Chlorine Radical Reaction Rate Constants of Organic Chemicals Using a Quantitative Structure-Activity Relationship Model
  • A Method for Predicting Chlorine Radical Reaction Rate Constants of Organic Chemicals Using a Quantitative Structure-Activity Relationship Model

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Embodiment 1

[0050] A method for predicting the reaction rate constant of chlorine radicals of organic chemicals, comprising the steps of:

[0051] First, data collection: the room temperature (298K) k of organic compounds is collected from a large number of literature and books Cl value, if an organic compound contains k from more than one source Cl value, take the average value. Finally, the k of 506 organic compounds with a temperature of 298K are obtained Cl Value, organic compounds are alkanes, alkenes, alkynes, organic alcohols, ethers, ketones, aldehydes, acids, esters, thio organic compounds, acyl organic compounds, organic amines, silicones, polycyclic aromatic hydrocarbons and their substitutes, heterocyclic compounds And its derivatives, nitro substitutes or halogenated organic compounds.

[0052] Secondly, electronic structure optimization and data set grouping: In the quantum chemical calculation software Gaussian09, the structures of all organic chemicals in the data set w...

Embodiment 2

[0063] Given an organic compound 6-nitro-m-cresol, to predict its logk Cl value. First, based on the structural information of 6-nitro-m-cresol, the electronic structure was optimized using the Gaussian09 software package. E is then calculated based on the above results HOMO ,#X:C,qH ave , qC ave , (E LUMO -E HOMO ) 2 , #nonHatom: C, S, s - max , #H values ​​are -0.261,0,0.168,-0.091,0.022,1.571,3.412,0.562,7 respectively. Calculation of d for organic chemicals using AMBIT Discovery software i The value is 0.486 (Cl The predicted value is -10.716, the experimental value is -10.712, and the residual value is 0.0037. The predicted value is in good agreement with the experimental value.

Embodiment 3

[0065] Given an organic compound crotonaldehyde, to predict its logk Cl value. First, based on the structural information of crotonaldehyde, the electronic structure was optimized using the Gaussian09 software package. E is then calculated based on the above results HOMO ,#X:C,qH ave , qC ave , (E LUMO -E HOMO ) 2 , #nonHatom: C, S, s - max , #H values ​​are -0.264, 0, 0.142, -0.139, 0.038, 1.25, 2.743, 1.184, 6 respectively. Calculation of d for organic chemicals using AMBIT Discovery software i The value is 0.388 (Cl The predicted value is -9.753, the experimental value is -9.569, and the residual value is 0.1837. The predicted value is in good agreement with the experimental value.

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Abstract

The invention discloses a method for predicting the reaction rate constant of chlorine free radicals of organic chemicals by using a quantitative structure-activity relationship model. Only through the basic molecular structure information of organic chemicals, calculate the quantum chemical descriptors with structural characteristics, and use the constructed QSAR prediction model to quickly and efficiently predict the k of organic chemicals Cl value. The method follows the QSAR model construction and verification guidelines promulgated by the Organization for Economic Co-operation and Development (OECD): using genetic algorithm-multiple linear stepwise regression analysis (GA-MLR) and support vector machine-multiple linear stepwise regression analysis ( SVM-MLR), high transparency and easy to apply; GA-MLR models all use quantum chemical descriptors, so the physical meaning of the descriptors is clear; it has a clear application domain and is applicable to a wide variety of organic compounds; it has good fit and robustness It is easy to program and can provide important data support for the environmental risk assessment and management of organic chemicals.

Description

technical field [0001] The invention belongs to the field of ecological risk assessment testing strategies, and relates to a method for predicting the reaction rate constant of chlorine free radicals of organic chemicals by using a quantitative structure-activity relationship model. Background technique [0002] Chlorine radical reaction rate constant of organic chemicals in the atmosphere (k Cl ) is an important parameter for assessing the atmospheric persistence of chemicals, and is of great significance for characterizing the ecological environmental risk and environmental fate of chemicals. Atmospheric chlorine radical (·Cl) has strong chemical reactivity to organic pollutants, and its reaction rate constant with most organic pollutants is one to more orders of magnitude higher than that of the most important free radical in the atmosphere (hydroxyl radical) . However, since it has been considered in the past that ·Cl mainly exists in the ocean and coastal areas, and i...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/60G16C20/70
Inventor 谢宏彬张勇虔李雪花陈景文
Owner DALIAN UNIV OF TECH
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