Method for predicting distribution equilibrium constant of organic pollutants between polyethylene type micro-plastics and water phase

A technology of organic pollutants and distribution balance, applied in chemical property prediction, chemical machine learning, chemical data mining, etc., can solve problems such as model verification and representation, model parameters dependent on experimental determination, and the number of model compounds is small, and achieve practical application capabilities Strong, simple and easy regression analysis, wide application range

Active Publication Date: 2020-07-10
ZHEJIANG NORMAL UNIVERSITY
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, the number of model compounds is small, and the model has not been tested and characterized. At the same time, it is limited by the application domain and cannot be applied to the prediction of more types of compounds (such as polychlorinated biphenyls).
[0007] Li Guangyu et al. (Li Guangyu, Chen Jingwen, Li Xuehua, et al. Linear dissolution energy relationship model of microplastics / water partition coefficients for several types of organic pollutants [J]. Ecotoxicology Journal, 2017.) Constructed using linear dissolution energy parameters organic pollutants (PCBs, PAHs, HCH and chlorobenzenes) between polypropylene-type microplastics / seawater, polyethylene-type microplastics / seawater, polyethylene-type microplastics / fresh water K d The prediction model of the value, the model performance is good, but the model parameters depend on the experimental measurement, the data set is small and the difference of the dissociation form is not considered, which limits the use of the model to a certain extent
[0008] It can be seen that the existing models cannot simply and quickly predict the K of a wide variety of organic pollutants in different aqueous media environments. d value

Method used

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  • Method for predicting distribution equilibrium constant of organic pollutants between polyethylene type micro-plastics and water phase
  • Method for predicting distribution equilibrium constant of organic pollutants between polyethylene type micro-plastics and water phase
  • Method for predicting distribution equilibrium constant of organic pollutants between polyethylene type micro-plastics and water phase

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0046] Embodiment 1 perfluorooctanoic acid (PE / seawater)

[0047] In this example, the log K of perfluorooctanoic acid between PE / seawater d The value is predicted, and its h is calculated by using the Williams graph method i The value is 0.195α and ε β The values ​​are 0.31 and 0.30, respectively. Using ACD Labs 6.0 software to calculate, the log D value of the compound was 4.00.

[0048] Bring the above descriptors into model(1):

[0049] log K d =0.725×log D-23.169×ε β -36.236×ε α +17.856

[0050] =0.725×4.00-23.169×0.30-36.236×0.31+17.856

[0051] =2.57

[0052] According to the model (1), the log K of perfluorooctanoic acid was obtained d The predicted value is 2.57, and its log K in the literature d The value is 2.70, and the predicted value is in good agreement with the experimental value.

Embodiment 2

[0053] Example 2 2,3,3',4,4'-pentachlorobiphenyl (PE / fresh water)

[0054] In this example, the log K between PE / fresh water for 2,3,3',4,4'-pentachlorobiphenyl d The value is predicted, and its h is calculated by using the Williams graph method i The value is 0.048-3, indicating that this compound is within the application domain of the QSPR model. Calculated by ACD Labs 6.0 software, the log D value of the compound was 6.98.

[0055] Bring the above descriptors into model(2):

[0056] log K d =0.667×log D+1.714

[0057] =0.667×6.98+1.714

[0058] =6.37

[0059] The log K of 2,3,3',4,4'-pentachlorobiphenyl was obtained according to the model (2) d The predicted value is 6.37, and its log K in the literature d The value is 6.35, and the predicted value is in good agreement with the experimental value.

Embodiment 3

[0060] Embodiment 3 cyclohexane (PE / pure water)

[0061] This embodiment is to the log K of cyclohexane between PE / pure water d The value is predicted, and its h is calculated by using the Williams graph method i The value is 0.012

[0062] Bring the above descriptors into model(3):

[0063] log K d =0.486×log D+2.420

[0064] =0.486×3.18+2.420

[0065] =3.97

[0066] According to the model (3), the log K of cyclohexane is obtained d The predicted value is 3.97, and its log K in the literature d The value is 3.88, and the predicted value is very consistent with the experimental value.

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Abstract

The invention provides a method for predicting a distribution equilibrium constant of organic pollutants between polyethylene type micro-plastics and a water phase, belonging to the technical field ofquantitative structure-property relations for environmental ecological risk evaluation. According to the method, descriptors including epsilon<alpha> (wherein epsilon<alpha> = E<LUMO> - E<HOMO-water>, E<LUMO> is the lowest unoccupied molecular orbital energy and E<HOMO> is the highest occupied molecular orbital energy), epsilon<beta> (wherein epsilon<beta> = E<HOMO-water> - E<LUMO>) and log D (n-octyl alcohol / water distribution coefficients under different pH conditions) are used for constructing QSPR models which can be used for predicting K<d> values of organic pollutants between PE and seawater, between PE and fresh water and between PE and pure water respectively. The established models can be used for predicting the K<d> values of organic pollutants such as polychlorinated biphenyl,chlorobenzene, polycyclic aromatic hydrocarbon, antibiotics, aromatic hydrocarbon, aliphatic hydrocarbon, hexachlorocyclohexane and the like, and have good fitting capability, prediction capability and robustness.

Description

technical field [0001] The invention relates to the technical field of ecological security assessment, in particular to the technical field of quantitative structure-property relationship (QSPR) for environmental ecological risk assessment, and in particular to a method for predicting the distribution of organic pollutants between polyethylene microplastics and water phases method of balancing constants. Background technique [0002] Microplastics (particle size <5 mm) are a new class of global environmental pollutants that have attracted much attention due to their bioaccumulation, ecotoxicity, and adsorption behavior. After microplastics enter the water body, they will interact with organic pollutants in the water environment, enhance the toxic effect of organic pollutants on organisms, and even pass them along the food chain, increasing the exposure risk of organisms and humans, thereby endangering the safety of the ecological environment and human health. [0003] K...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/30G16C20/70G16C20/90
CPCG16C10/00G16C20/30G16C20/70G16C20/90Y02A20/20
Inventor 尉小旋李淼于海瀛王一飞张加根马广才
Owner ZHEJIANG NORMAL UNIVERSITY
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