Method for predicting elimination rate coefficient of gas state sulfur compound on low-temperature hydrolysis condition

A technology for eliminating rate constants and compounds, applied in electrical digital data processing, special data processing applications, instruments, etc., to achieve good fitting ability, clear application fields, and low cost.

Inactive Publication Date: 2016-06-15
KUNMING UNIV OF SCI & TECH
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Problems solved by technology

However, after searching, there is no report on the method of using the quantitative structure-activity relationship model to predict the elimination rate constant of gaseous sulfur-containing organic compounds under low-temperature hydrolysis conditions.

Method used

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  • Method for predicting elimination rate coefficient of gas state sulfur compound on low-temperature hydrolysis condition
  • Method for predicting elimination rate coefficient of gas state sulfur compound on low-temperature hydrolysis condition
  • Method for predicting elimination rate coefficient of gas state sulfur compound on low-temperature hydrolysis condition

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Embodiment 1

[0027] Example 1: Prediction of gaseous sulfur compounds CS 2 Method for eliminating rate constants under low temperature hydrolysis conditions

[0028] First check the literature to get CS 2 The molecular structure information (S=C=S), and then use the quantum chemical software Gaussian09 to optimize the molecular structure to obtain CS 2 The optimal configuration of the structure (the bond length of C=S is 1.59058?, ∠S-C-S=180°), and then obtain the descriptor required by the model: the highest occupied orbital energy (E HOMO ) is -7.80803eV, the lowest unoccupied orbital energy (E LUMO ) is -2.32288eV, and the molecular balance electronegativity is 2.5699; , where (N is the total number of atoms in the molecule, is the electronegativity of the atom, is the atomic number of a certain atom in the molecule), the predicted value of the elimination rate constant is -1.3145, while the experimental value found is -1.1208, and the error is only 0.1937, which is very consiste...

Embodiment 2

[0029] Example 2: Method for predicting the elimination rate constant of gaseous sulfur-containing compound COS under low temperature hydrolysis conditions

[0030] First, check the literature to obtain the molecular structure information of COS (O=C=S), and then use the quantum chemical software Gaussian09 to optimize the molecular structure to obtain the optimal configuration of the COS structure (the bond length of O=C is 1.17652?, S= The bond length of C is 1.60297?, ∠O-C-S=180°), and then obtain the descriptor required by the model: the highest occupied orbital energy (E HOMO ) is -8.49293eV, the lowest unoccupied orbital energy (E LUMO ) is -1.4076eV, molecular balance electronegativity was 2.8026; finally passed ,in (N is the total number of atoms in the molecule, is the electronegativity of the atom, is the atomic number of an atom in the molecule), the predicted value of the elimination rate constant is -1.40512, while the experimental value found is -1.2699...

Embodiment 3

[0031] Embodiment 3: method for predicting the elimination rate constant of gaseous methyl sulfide under low temperature hydrolysis conditions

[0032] First check the literature to obtain the molecular structure information of methyl sulfide ((H 3 C-S-CH 3 )), and then use the quantum chemical software Gaussian09 to optimize the molecular structure to obtain the optimal configuration of the methyl sulfide structure (symmetric configuration, the bond length of C-S is 1.89074?, ∠C-S-C=98.74994°), and then obtain the required Descriptor of: highest occupied orbital energy (E HOMO ) is -6.19045eV, the lowest unoccupied orbital energy (E LUMO ) is 0.5867eV, molecular balance electronegativity was 2.3082; finally passed ,in (N is the total number of atoms in the molecule, is the electronegativity of the atom, is the atomic number of an atom in the molecule), the predicted value of the elimination rate constant is -1.35671, while the experimental value found is -0.9641, ...

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Abstract

The invention discloses a method for predicting the elimination rate coefficient of a gas state sulfur compound on the low-temperature hydrolysis condition by building a Quantitative Structure-Activity Relationship (QSAR) model, and belongs to the technical field of quantitative structure-activity relationships of ecological risk assessment. The elimination rate coefficient of the gas state sulfur compound on the low-temperature hydrolysis condition can be rapidly and efficiently predicted only calculating a molecule descriptor with the structural feature and applying the built QSAR model on the basis of the known gas state sulfur compound molecule structure. The method is simple, rapid and low in cost, and labor, material resources and financial resources needed by experimental tests can be saved. The simple and transparent multiple linear regression method is applied and is easy to understand and apply. The method has the specific application field, and good fitting ability, robustness and predictive ability, and can effectively predict the elimination rate coefficient of the gas state sulfur compound on the low-temperature hydrolysis condition in the application field.

Description

technical field [0001] The invention relates to a method for predicting the elimination rate constant of gaseous sulfur-containing compounds under low-temperature hydrolysis conditions by establishing a quantitative structure-activity relationship model (QSAR), and belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. Background technique [0002] The research on the structure-activity quantitative correlation of organic compounds was originally developed as a research branch of quantitative drug design to meet the needs of rational design of biological activity branches. Quantitative structure-activity relationship research is the application of chemometric methods to study the quantitative correlation between the molecular structure and physical and chemical properties or activities of organic substances. Quantitative relationship between its physical and chemical properties or biological activity, and establish a qu...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16Z99/00
Inventor 汤立红张贵剑李凯林强宁平
Owner KUNMING UNIV OF SCI & TECH
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