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.
CN105678069AInactive Publication Date: 2016-06-15KUNMING UNIV OF SCI & TECH
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
KUNMING UNIV OF SCI & TECH
Publication Date
2016-06-15
Estimated Expiration
Not applicable · inactive patent

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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.
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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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