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Method for predicating vapor pressure of liquid phase of organic substance by quantitative structure-activity relationship model

A quantitative structure-activity relationship and model prediction technology, applied in special data processing applications, instruments, electrical digital data processing, etc., to achieve good fitting ability, high reliability, and easy mechanism interpretation

Inactive Publication Date: 2012-06-27
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Vapor pressure has a strong temperature dependence. In order to study the environmental behavior of pollutants in different regions and even the world, it is not enough to only consider the vapor pressure at a single temperature.

Method used

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  • Method for predicating vapor pressure of liquid phase of organic substance by quantitative structure-activity relationship model
  • Method for predicating vapor pressure of liquid phase of organic substance by quantitative structure-activity relationship model
  • Method for predicating vapor pressure of liquid phase of organic substance by quantitative structure-activity relationship model

Examples

Experimental program
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Effect test

Embodiment 1

[0023]Given a compound, methyl cinnamate, which contains a benzene ring structure and an oxygen atom. To predict its vapor pressure at 270K, 285K, 298K, 310K, 330K temperature. First of all, according to the structural information of methyl cinnamate, use the MOPAC2009 software to optimize its structure, and the value of μ can be calculated to be 5.574; the values ​​of XOA, X1sol and GATS1v are calculated by Draogon software, and their values ​​are 0.734, respectively. 5.826 and 2.156; NHD, MFP and JRNCG were calculated by Discovery Studio software, and their values ​​were 0, 0.155 and 0.334, respectively. Then, through the obtained application domain characterization diagram, it can be concluded that the compound falls within the scope of the application domain, so this model can be used for prediction. Substitute T=270K, 285K, 298K, 310K, 330K and μ=5.574, XOA=0.734, X1sol=5.826, GATS1v=2.156, NHD=0, MFP=0.155, JRNCG=0.334 respectively into the obtained linear relational fo...

Embodiment 2

[0028] Given a compound propanol with more experimental data. Predict its vapor pressure at 298K, 303K, 308K, 313K, 318K, 323K and compare with the experimental value. According to the structural information of propanol, the values ​​of μ, NHD, MFP, JRNCG, XOA, X1sol and GATS1v were calculated as 2.177, 1, 0.229, 0.805, 0.854, 1.914 and 1.333, respectively, using MOPAC2009, Dragon and Discovery Studio software. Through the application domain characterization diagram, it can be concluded that propanol falls within the scope of the application domain, and this model can be used for prediction. Substituting T=298K, 303K, 308K, 313K, 318K, 323K and the above-mentioned descriptor data into the linear relational expression obtained by modeling, the logP can be obtained L At T=298K, 303K, 308K, 313K, 318K, and 323K, they are 3.307, 3.453, 3.593, 3.730, 3.861, and 3.989, respectively. and its logP at the corresponding temperature L Compared with the experimental data values ​​3.459...

Embodiment 3

[0030] Given the compound n-hexacane. Predict its liquid phase vapor pressure at higher temperatures 402K, 423K, 432K, 452K, 462K. According to the structural information of n-hexacane, the values ​​of μ, NHD, MFP, JRNCG, XOA, X1sol and GATS1v were calculated as 0.063, 0, 0, 0.045, 0.729, respectively, using MOPAC2009, Dragon and Discovery Studio software. 13.414 and 3.074. Substituting T=402K, 423K, 432K, 452K, 462K and the calculated descriptor values ​​into the linear relational formula obtained by modeling, it can be obtained that n-hexacane is at T=402K, 423K, 432K, 452K, and 462K. logP L The values ​​are 0.125, 0.449, 0.579, 0.847 and 0.973, respectively. But with the logP at the corresponding temperature L Compared with the experimental values ​​-0.228, 0.430, 0.745, 1.330, and 1.603, the difference is relatively large. However, through the characterized application domain, it can be found that the value of the compound X1sol (13.414) exceeds the range of the chara...

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Abstract

The invention relates to a method for predicating vapor pressure of liquid phase of organic substance by quantitative structure-activity relationship model. On the basis of known compound structure, the method computes molecular structural descriptor of the structure and uses the quantitative relationship between the built molecular structure and vapor pressure to predicate liquid phase vapor pressure of the organic compound quickly and effectively. The method can be applied in a plurality of kinds of organic compounds, can predicate vapor pressure at different temperature values is suitable for obtaining vapor pressure data in different countries and areas in different latitudes and altitudes and provides necessary base data for risk assessment and supervision of chemicals.

Description

technical field [0001] The invention relates to a method for predicting the liquid-phase vapor pressure of organic chemicals by establishing a quantitative structure-activity relationship model (QSAR), and belongs to the field of ecological risk assessment testing strategies. Background technique [0002] Vapor pressure is the maximum amount that the substance can achieve in the vapor phase or in the air when it reaches equilibrium with a solid or liquid pure substance at a certain temperature, and it is a sign of the environmental behavior of organic pollutants such as migration and transformation after they enter the environment An important basic parameter. It determines the volatility of organic pollutants, affects the migration and distribution of organic pollutants between the gas phase and other phases of the environment, their residence time in the atmosphere, and their long-distance migration capabilities. According to the state of the pure substance in equilibrium...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 李雪花张洪亮陈景文
Owner DALIAN UNIV OF TECH
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