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Method for predicting distribution coefficient between organic pollutant plant cuticle and water

A technology of organic pollutants and distribution coefficients, applied in the field of environmental exposure prediction of pollutants, can solve time-consuming and expensive problems, achieve good linear fitting, save manpower and time, and have clear application domains

Pending Publication Date: 2020-04-03
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the experimental method for determining K cw Time-consuming and expensive, it is necessary to develop experimental alternative techniques to obtain K cw

Method used

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  • Method for predicting distribution coefficient between organic pollutant plant cuticle and water
  • Method for predicting distribution coefficient between organic pollutant plant cuticle and water

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0022] Randomly given an organic compound pentachlorophenol, predict its logK cw .

[0023] First, through the SMILES formula or name of pentachlorophenol, its Abraham descriptors E, S, A, B, and V are obtained from the UFZ-LSER Database, and the obtained descriptor values ​​are substituted into formula (1) to obtain logK cw =4.51; check the literature, the logK of pentachlorophenol cw The measured value is 4.42. It can be seen that the logK predicted by the model cw Basically consistent with the measured value. In addition, according to the model results, the absolute value of the standard residual of pentachlorophenol |δ|=0.15i =0.04* , indicating that the compound is within the application domain of the model, and the prediction result is reliable.

Embodiment 2

[0025] Randomly given an organic compound triadimenol, predict its logK cw .

[0026] First, obtain the Abraham descriptors E, S, A, B, and V from the UFZ-LSER Database through the SMILES formula or name of triadimenolol, and substitute the obtained descriptor values ​​into formula (1) to obtain logK cw =3.30; consult the literature, the logK of triadimenolol cw The measured value is 3.37, it can be seen that the logK predicted by the model cw Basically consistent with the measured value. In addition, according to the model results, the absolute value of the standard residual of triadimenol |δ|=0.10i =0.07*, indicating that the compound is within the application domain of the model, and the prediction result is reliable.

Embodiment 3

[0028] Randomly given an organic compound 4-nitrophenol, predict its logK cw .

[0029] First, the Abraham descriptors E, S, A, B, and V are obtained from the UFZ-LSER Database through the SMILES formula or name of 4-nitrophenol, and the obtained descriptor values ​​are substituted into formula (1) to obtain logK cw =2.06. Check the literature, logK of 4-nitrophenol cw The measured value is 1.77, and the logK predicted by the model cw Basically consistent with the measured value. In addition, according to the model results, the absolute value of the standard residual of 4-nitrophenol can be calculated |δ|=0.44i =0.12>h * , indicating that the structure of the compound is different from the compound in the training set, but its predicted value is close to the measured value, indicating that the model has a certain extrapolation ability and the prediction result is reliable.

[0030] Examples 1-3 in the present invention contain different functional groups, indicating that ...

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Abstract

The invention provides a method for predicting a distribution coefficient between an organic pollutant plant cuticle and water, and belongs to the technical field of pollutant environment exposure prediction. According to the invention, the method comprises the steps: establishing a multi-parameter linear free energy relationship pp-LFER model for predicting the organic pollutant plant cuticle-water distribution coefficient logKcw by adopting a step-by-step multiple linear regression method, and performing model verification and application domain characterization. The constructed prediction model has good linear fitting degree, robustness and prediction capability, and the application domain is clear; the method is efficient and economical, and meanwhile, the manpower and time required for measuring the logKcw in an experiment can be saved; in addition, the constructed model can be used for supplementing the missing value of the new compound logKcw, and a basis is provided for biological accumulation of organic pollutants in plants and ecological risk evaluation of the organic pollutants.

Description

technical field [0001] The invention relates to a method for predicting the partition coefficient between organic pollutant plant cuticle and water by using a multi-parameter linear free energy relationship pp-LFER model, belonging to the technical field of pollutant environmental exposure prediction. Background technique [0002] Organic pollutants in environmental media can be absorbed and accumulated by plants, and these organic pollutants absorbed and accumulated by plants will be further transmitted to higher trophic levels through the food chain, thus causing potential risks to human health. Therefore, the uptake of organic pollutants by plants has gradually attracted the attention of the environmental field. [0003] The plant cuticle is a layer of lipid film that covers the outermost layer of the plant. It is the primary barrier for foreign substances to enter the plant, and it is also an important part of the adsorption of organic pollutants. Therefore, organic poll...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06Q10/04G06Q10/06G06F30/20G16C20/30
CPCG06Q10/04G06Q10/0635G16C20/30
Inventor 李雪花祁晓娟黄杨蔡喜运陈景文
Owner DALIAN UNIV OF TECH
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