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Method for predicating acute toxicity of organophosphorus pesticide on aquatic organisms through quantitative structure activity relationship

A technology of quantitative structure-activity relationship and organophosphorus pesticides, which is applied in the direction of prediction, chemical property prediction, data processing application, etc., to achieve the effect of high-efficiency prediction

Inactive Publication Date: 2014-05-07
SHANDONG UNIV
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Problems solved by technology

However, after searching, there is no report on the method of predicting the acute toxicity of organophosphorus pesticides to aquatic organisms by establishing a quantitative structure-activity relationship model (QSAR).

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  • Method for predicating acute toxicity of organophosphorus pesticide on aquatic organisms through quantitative structure activity relationship
  • Method for predicating acute toxicity of organophosphorus pesticide on aquatic organisms through quantitative structure activity relationship
  • Method for predicating acute toxicity of organophosphorus pesticide on aquatic organisms through quantitative structure activity relationship

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Effect test

Embodiment 1

[0023] Example 1 The prediction model of the present invention is used to predict the toxicity of organophosphorus pesticide sulfonate to green algae.

[0024] First check the molecular structure information of sulfone absorbing phosphorus, and then use Gaussian (quantum chemistry software Gaussian) to optimize the molecular structure to obtain the optimal configuration of the sulfone absorbing phosphorus structure, and then obtain the descriptor molecular volume MV required by the model and check Get its logP value. Then it was characterized by the Euclidean distance method in AmbitDiscovery (application and characterization software), and it was found that it was within the application domain of the model, so using this model to predict the toxicity of sulfone uptake phosphorus can obtain reliable results.

[0025] The predicted value of the logarithm value of its toxicity obtained at last is 7.237, while the logarithm value of the experimental value of its toxicity is 7.367...

Embodiment 2

[0026] Example 2 Application of prediction model to predict the toxicity of organophosphorus pesticide tethiophos to green algae.

[0027] Firstly, Gaussian is used to optimize the molecular structure to obtain the descriptor molecular volume MV required by the model and find its logP value. It was then found by using the Euclidean distance method to be outside the domain of application of the model, so the model could not be used to predict tethiophos toxicity.

[0028] If the model is used to predict, the predicted value of the logarithmic value of toxicity is 0.504, while the logarithmic value of the experimental value of toxicity is -1.260, with an error as high as 1.764, which is quite different from the experimental value.

Embodiment 3

[0029] Example 3 The prediction model was used to predict the toxicity of the organophosphorus pesticide methamidophos to green algae.

[0030] Firstly, Gaussian is used to optimize the molecular structure to obtain the descriptor molecular volume MV required by the model and find its logP value. It was then found to be within the domain of application of the model by using the Euclidean distance method, so the model could be used to predict methamidophos toxicity.

[0031] The predicted value of the logarithmic value of its toxicity is 7.110, while the logarithmic value of the experimental value of its toxicity is 6.761, the error is only -0.349, which is also very close to the experimental value.

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Abstract

The invention discloses a method for predicating the acute toxicity of organophosphorus pesticide on aquatic organisms through the quantitative structure activity relationship. On the basis that the structure of chemical compound is known, geometrical full optimization is performed on a Gaussian program to obtain the MV, the MW, the EHOMO, the ELUMO, the difference value delta E (hartree), the DM and the like to serve as structural descriptors, regression parameters of all parameters, the multiple correlation coefficient and an F-test value are obtained in combination with data of toxicity of the organophosphorus pesticide on aquatic organisms through the programmed partial least squares stepwise linear regression program, and quantitative relationships between the various structural descriptors and the toxicity. Thus, the toxicity of the organophosphorus pesticide on the aquatic organisms can be fast, conveniently and effectively predicted, and essential basic data are provided for risk assessment and supervision on the organophosphorus pesticide.

Description

technical field [0001] The invention relates to a method for predicting the acute toxicity of organophosphorus pesticides to aquatic organisms by establishing a quantitative structure-activity relationship model (QSAR), and belongs to the field of ecological risk assessment test strategies. Background technique [0002] Quantitative structure-activity correlation (QSAR), originally as a research branch of quantitative drug design, was developed to meet the needs of rational design of biologically active molecules. The so-called quantitative structure-activity relationship is to quantitatively describe and study the relationship between the structure and activity of organic matter. Quantitative structure-activity relationship analysis refers to the use of theoretical calculations and various statistical analysis tools to study the quantitative relationship between the same series of compounds (including two-dimensional molecular structure, three-dimensional molecular structur...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06Q10/04G06Q50/02
CPCG16C20/30
Inventor 张庆竹吴秀超孙孝敏张晨曦
Owner SHANDONG UNIV
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