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Method for predicting n-hexadecane/air partition coefficient of organic compound

An organic compound, n-hexadecane technology, applied in the field of ecological risk assessment testing strategies, can solve the problems of few types of organosilicon compounds, lack of characterization of application fields, incomplete model evaluation, etc., achieving good goodness of fit and clear mechanism. , the effect of facilitating the promotion and application

Pending Publication Date: 2021-11-02
TSINGHUA UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0010] In summary, the existing prediction methods have shortcomings such as incomplete model evaluation, lack of characterization of application domains, unclear mechanism, etc., and contain fewer types of organosilicon compounds.

Method used

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  • Method for predicting n-hexadecane/air partition coefficient of organic compound
  • Method for predicting n-hexadecane/air partition coefficient of organic compound
  • Method for predicting n-hexadecane/air partition coefficient of organic compound

Examples

Experimental program
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Effect test

Embodiment 1

[0138] Given an organic compound 1-chloro-4-nitrobenzene, it is necessary to predict its L value. First, according to the structural information of 1-chloro-4-nitrobenzene, use the MOPAC software package to optimize its structure and obtain its S A The value is 165.85, and based on the structure optimized by MOPAC, the values ​​of Mi, SCBO, nH, nCIC, Hy are calculated to be 1.121, 15, 4, 1 and -0.576, respectively, using Draogon 6.0 software. The h value calculated according to the formula (2) is 0.003 (<0.021), so the compound is in the application domain of the model, and the value of the above descriptor is substituted into the formula (1), and the predicted value of L is 5.01, and the experimentally determined L value It is 5.22, the data of predicted value and experimental value are very consistent.

Embodiment 2

[0140] Given an organic compound methyl phenyl ether, its L value should be predicted. First, according to the structural information of methyl phenyl ether, use the MOPAC software package to optimize its structure and obtain its S A The value is 146.19, and based on the structure optimized by MOPAC, the values ​​of Mi, SCBO, nH, nCIC, and Hy are calculated to be 1.117, 11, 8, 1 and -0.828, respectively, using Draogon 6.0 software. The h value calculated according to the formula (2) is 0.003 (<0.021), so the compound is in the application domain of the model, and the value of the above descriptor is substituted into the formula (1), and the predicted value of L is 4.00, and the experimentally determined L value It is 3.89, the data of predicted value and experimental value are very consistent.

Embodiment 3

[0142] Given an organic compound ethyl propionate, predict its L value. First, according to the structural information of ethyl propionate, use the MOPAC software package to optimize its structure and obtain its S A The value is 149.15, and based on the structure optimized by MOPAC, the values ​​of Mi, SCBO, nH, nCIC, and Hy are calculated to be 1.147, 7, 10, 0 and -0.668, respectively, using Draogon 6.0 software. The h value calculated according to the formula (2) is 0.003 (<0.021), so the compound is in the application domain of the model, and the value of the above descriptor is substituted into the formula (1), and the predicted value of L is 2.86, and the experimentally determined L value It is 2.81, the data of predicted value and experimental value are very consistent.

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Abstract

The invention discloses a method for predicting an n-hexadecane / air partition coefficient of an organic compound. On the basis of the molecular structure of the organic compound, descriptor parameters representing molecular structure characteristics are calculated, and the n-hexadecane / air partition coefficient of the organic compound is quickly and efficiently obtained by using a constructed quantitative structure-activity relationship (QSAR) model. The method not only can replace an experimental test method and reduce the test cost, but also is more efficient and faster than the experimental method.

Description

technical field [0001] The invention belongs to the field of ecological risk assessment testing strategies, and relates to a method for predicting the n-hexadecane / air partition coefficient of organic compounds by using a quantitative structure-activity relationship model. Background technique [0002] The n-hexadecane / air partition coefficient of organic compounds (K hexadecane / air ) is a key parameter to characterize its migration ability between organic phase and air, and it is also one of the basic data for understanding the environmental behavior and fate of organic compounds. In addition, K hexadecane / air The logarithmic value of , that is, L, is also an important descriptor to describe the non-specific interactions of organic compounds in different partitioning processes, and plays an indispensable role in multiparameter linear free energy relationships (pp-LFERs). Especially for pp-LFERs environmental models that predict the partitioning behavior of organic compoun...

Claims

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Application Information

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IPC IPC(8): G06F30/27G06F119/02
CPCG06F30/27G06F2119/02
Inventor 李俊华王雅彭悦杨雯皓
Owner TSINGHUA UNIV