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Method for predicting PUF film-air partition coefficient of POPs based on theoretical linear solvation energy relationship model

A relational model and partition coefficient technology, applied in chemical property prediction, computational theoretical chemistry, chemical data mining, etc., can solve problems such as narrow application domain, single compound type, lack of model characterization parameters, etc., to achieve simple, fast, labor-saving, The effect of good goodness of fit

Pending Publication Date: 2020-10-13
YANGZHOU UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] In general, the types of compounds in the models built in the existing research are basically relatively single, the application domain is relatively narrow, and the necessary model characterization parameters are lacking.

Method used

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  • Method for predicting PUF film-air partition coefficient of POPs based on theoretical linear solvation energy relationship model
  • Method for predicting PUF film-air partition coefficient of POPs based on theoretical linear solvation energy relationship model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0041] Given a compound PCB-74 predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 195.384, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0148PA The predicted value is 6.71, the experimental value is 6.52, and the predicted value is very close to the experimental value.

Embodiment 2

[0043] Given a compound PCB-105 predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 208.795, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0169PA The predicted value is 6.95, the experimental value is 6.85, and the predicted value is very close to the experimental value.

Embodiment 3

[0045] Given a compound Fluorene predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 148.730, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0086PA The predicted value is 5.02, the experimental value is 5.81, and the predicted value is very close to the experimental value.

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Abstract

The invention discloses a method for predicting the PUF film-air partition coefficient of POPs, which is characterized in that a molecular descriptor is calculated through the molecular structure of an existing compound, a theoretical linear solvation energy relationship model (TLSER) is constructed by adopting step-by-step multiple linear regression analysis, and the KPA value of the organic compound can be rapidly and efficiently predicted. The method is simple and convenient, is low-cost, can save manpower, material resources and financial resources required by experimental tests, and follows the construction and verification guide rules of the Organization for Economic Co-operation and Development (OECD) about the TLSER model; a transparent algorithm adopted is transparent and is convenient for mechanism explanation; the model has good goodness of fit, robustness, prediction capacity and definite application domain, and can quickly and efficiently predict the PUF film-air partitioncoefficient of organic pollutants in the application domain. The method fills the data blank of other compounds, provides fundamental support for the environmental monitoring of the compound and application of a passive sampler, and has great significance.

Description

technical field [0001] The invention relates to a method for predicting distribution coefficients, in particular to a method for predicting the distribution coefficient of POPs in PUF film-air based on a theoretical linear solution energy relationship model, and belongs to the technical field of pollutant environmental behavior and passive sampling. Background technique [0002] Passive sampling, as a mainstream monitoring technology, is widely used in the monitoring of POPs concentration in various environmental media. PUF (polyurethane foam) film is widely used in the detection of POPs due to its advantages of simple production, convenient use, no need for power supply and professional maintenance, and low cost. Usually the distribution coefficient of organic matter between PUF film and air (K PA ) is an important parameter to evaluate the environmental behavior of compounds, and also an important index to measure the performance of passive samplers and accurately calcula...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C10/00G16C20/70
CPCG16C20/30G16C10/00G16C20/70
Inventor 朱腾义古黎明李懿程浩淼李书音
Owner YANGZHOU UNIV