Method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing QSAR model

A technology for prediction of zebrafish embryos and models, applied in chemical statistics, chemical machine learning, chemical property prediction, etc., can solve problems such as mechanism explanation, unsuitable for promotion and use, and large fluctuation of toxicity data quality, so as to achieve high-efficiency prediction Effect

Active Publication Date: 2020-03-24
DALIAN UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, the blackhead minnow is larger in size and less sensitive to chemicals, and its experiments are easily affected by the breeding season, and the quality of toxicity data fluctuates greatly
Therefore, models constructed with large fish as receptors may be less effective in predicting less toxic compounds
Second, current models using zebrafish embryo data only target compounds with similar toxic...

Method used

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  • Method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing QSAR model
  • Method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing QSAR model
  • Method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing QSAR model

Examples

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Effect test

Embodiment 1

[0060] Given a compound isoamyl alcohol (CAS number: 123-51-3), to predict its logLC 50 value. First, according to the Smiles code of isoamyl alcohol, it is judged that it is an inert chemical substance, and its 3D structure is calculated using Openbabel software, and then its structure is optimized using PM6. Based on the optimized 3D structure, the descriptor is calculated using Dragon6.0 software corresponding value. The value of h calculated according to formula (7) is 0.087, attached Figure 7 The Williams diagram of the inert chemical substance in the medium shows that the leverage value (h) of this kind of substance is 0.5, and the leverage value of isoamyl alcohol is less than 0.5, so the compound is in the application domain of the model. Substituting the above descriptor values ​​into the formula (1), we get logLC 50 The predicted value of 1.24, its experimentally determined logLC 50 The value is 1.06, and the predicted and experimental data are in good agreement...

Embodiment 2

[0062] Given a compound 2,4,5-trichlorophenol (CAS number: 95-95-4), to predict its logLC 50 value. First, according to the Smiles code of 2,4,5-trichlorophenol, it is judged that it is a weakly inert chemical substance, and its 3D structure is calculated using Openbabel software, and then its structure is optimized using PM6. Based on the optimized 3D structure, Draogon6 is used. 0 The software calculates the corresponding value of the descriptor. The h value calculated according to formula (7) is 0.147, with Figure 8 The Williams diagram of moderately weakly inert chemical substances shows that the leverage value (h) of such substances is 0.833. The leverage value of 2,4,5-trichlorophenol is less than 0.833, so this compound is within the application domain of the model, and the value of the above descriptor Substituting into formula (2), get logLC 50 The predicted value of -1.73, its experimentally determined logLC 50 With a value of -1.99, the predicted and experiment...

Embodiment 3

[0064]Given a compound cyhalofop-ethyl (CAS number: 122008-85-9), to predict its logLC 50 value. First, according to the Smiles code of cyhalofop-methyl, it is judged that it is an unclassifiable chemical substance, and its 3D structure is calculated using Openbabel software, and then its structure is optimized using PM6. Based on the optimized 3D structure, the descriptor is calculated using Draogon 6.0 software corresponding value of . According to the number of descriptors nRCOOR and nArCOOR, it is judged that it belongs to the chemical substances containing COOR in the chemical substances that cannot be classified. The value of h calculated according to formula (7) is 0.068, attached Figure 11 The Williams plot of the chemical species containing COOR in , shows that the leverage value (h) of such species is 0.5625. The leverage value of cyhalofop-ethyl is less than 0.5625, so the compound is in the application domain of the model, and the value of the above descriptor ...

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Abstract

The invention discloses a method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing a QSAR model. On the basis of a known compound molecular structure, the half lethal concentration of the compound taking zebra fish embryos as receptors can be quickly and efficiently predicted only by calculating molecular descriptors with structural characteristics and applying the constructed QSAR model, and the method is simple, quick, low in cost and capable of saving manpower, material resources and financial resources required by experimental testing. According tothe method, modeling is carried out according to the construction of the QSAR model and the use guide rule of the economic cooperation and development organization, and a simple and transparent multiple linear regression analysis method is applied, so the method is easy to understand and apply; the method has a clear application domain and good fitting ability, robustness and prediction ability,can effectively predict the median lethal concentration of the compound in the application domain by taking zebra fish embryos as receptors, provides necessary basic data for ecological risk evaluation and management of the compound, and has important significance.

Description

technical field [0001] The invention relates to a method for predicting the toxicity of chemicals with zebrafish embryos as receptors by establishing a QSAR model, and belongs to the technical field of ecological risk assessment testing strategies. Background technique [0002] The lethal concentration of a chemical refers to the concentration required to cause the death of half of the animals, using LC 50 express. Commonly used to express the magnitude of acute toxicity. The greater the acute toxicity of a chemical, the LC 50 The smaller the value. Toxicity information of chemicals to aquatic organisms is one of the key indicators for chemical risk assessment and priority pollutant screening. The fish embryo toxicity (FET) assay in zebrafish is widely used to assess the acute toxicity of chemicals. [0003] There are a number of synthetic chemicals in everyday consumer products that can be toxic to aquatic species. The ecological risk assessment of chemicals is a nece...

Claims

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Application Information

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IPC IPC(8): G16C20/70G16C20/30
CPCG16C20/70G16C20/30
Inventor 陈景文吴思甜李雪花
Owner DALIAN UNIV OF TECH
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