Method for predicting acute toxicity of organophosphorous flame retardant on zebra fish based on QSAR/QEcoSAR method combination

An acute toxicity, organophosphorus technology, applied in the field of quantitative structure and activity relationship oriented to environmental risk assessment, to achieve the effect of important practical significance and theoretical value

Inactive Publication Date: 2018-11-02
CHANGZHOU UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] After searching, a method based on QSAR/QEcoSAR combined to predict the acute

Method used

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  • Method for predicting acute toxicity of organophosphorous flame retardant on zebra fish based on QSAR/QEcoSAR method combination
  • Method for predicting acute toxicity of organophosphorous flame retardant on zebra fish based on QSAR/QEcoSAR method combination
  • Method for predicting acute toxicity of organophosphorous flame retardant on zebra fish based on QSAR/QEcoSAR method combination

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Embodiment 1

[0052] Given a compound (3-amino-3-iminopropyl)sulfanylphosphonic acid (CID #206039), predict its acute toxicity value for zebrafish. The molecular structure of the compound was optimized, and based on the optimized molecular structure, the structure of the organophosphorus flame retardant was optimized using HyperChem Professional software version 7.0 (http: / / www.hyper.com / Products / tabid / 354) to obtain the organophosphorus flame retardant Molecular descriptors, HOMO, LUMO, χ, η, ω are -10.5567, 0.52944, 5.0136, 5.5430, 0.90442.2673, respectively. Then, hi<0.18 calculated according to the formula (7), so the compound is within the application domain of the model and can be predicted by the model. Substituting the above descriptor values ​​into the QEcoSAR model formula, the -logEC50 value is 4.04, of which the experimental value is 3.88, and the prediction result is good.

Embodiment 2

[0054] Given a compound, 4-[methoxy(methylsulfanyl)phosphoryl]oxy-2-methyl-1-nitrobenzene (CID #18763), predict its acute toxicity to zebrafish. The molecular structure of the compound was optimized, and based on the optimized molecular structure, the structure of the organophosphorus flame retardant was optimized using HyperChem Professional software version 7.0 (http: / / www.hyper.com / Products / tabid / 354) to obtain the organophosphorus flame retardant Molecular descriptors of agents, HOMO, LUMO, χ, η, ω are -9.77347, -1.69407, 5.7337, 4.0397, 1.4193, 4.0691, respectively. Then, hi<0.18 calculated according to the formula (7), so the compound is within the application domain of the model and can be predicted by the model. Substituting the above descriptor values ​​into the QEcoSAR model formula gives a -logEC50 value of 5.23, of which the experimental value is 5.28, and the prediction result is good.

Embodiment 3

[0056] Given a compound, 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzenesulfonic acid (CID #38779), predict its acute toxicity to zebrafish. The molecular structure of the compound was optimized, and based on the optimized molecular structure, the structure of the organophosphorus flame retardant was optimized using HyperChem Professional software version 7.0 (http: / / www.hyper.com / Products / tabid / 354) to obtain the organophosphorus flame retardant Molecular descriptors of agents, HOMO, LUMO, χ, η, ω are -7.64462, -0.96205, 4.303, 3.3412, 1.2878, 2.7707, respectively. Then, hi<0.18 calculated according to the formula (7), so the compound is within the application domain of the model and can be predicted by the model. Substituting the above descriptor values ​​into the QEcoSAR model formula gives a -logEC50 value of 0.84, of which the experimental value is 0.77, and the prediction result is good.

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Abstract

The invention discloses a method for predicting acute toxicity of an organophosphorous flame retardant on a zebra fish based on QSAR/QEcoSAR method combination and belongs to the technical field of quantitative structure-activity relationship (QSAR) for chemical environment supervision. The method comprises the steps that based on the chemical reaction principle and the minimum energy principle, QSAR and QEcoSAR are combined, and a multivariate linear regression method is adopted to construct a QSAR model of LC50 and training set compound molecule descriptors (electronegativity, chemical hardness, chemical force, eletrophilicity and other characteristics). The method is low in cost and convenient and fast to use, and a large amount of manpower, cost and time needed in experimental testingcan be saved; and by use of the prediction result, important data support can be provided for ecological risk evaluation and management of organophosphorous chemicals, and therefore the method has important realistic significance and theoretical value.

Description

Technical field: [0001] The invention relates to a method for predicting the acute toxicity of organophosphorus flame retardants to zebrafish based on the combination of QSAR / QEcoSAR methods, and belongs to the technical field of quantitative structure-activity relationship (QSAR) for environmental risk assessment. Background technique: [0002] With the development of the polymer material industry, synthetic materials such as plastics, rubber, and fibers are more and more widely used in various fields of production and life such as construction, chemical industry, military affairs, and transportation. In view of the high flammability of polymer materials, the fire safety hazards brought about by their extensive use and the increasingly stringent fire safety standards have made the development and use of emerging flame retardants attract widespread attention. Because flame retardants can reduce the release of heat and smoke when materials are burned, they can provide longer ...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 杨彦刘帅帅
Owner CHANGZHOU UNIV
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