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Method for predicting elimination speed of persistent organic pollutants on coastal zones

A technology of organic pollutants and persistence, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of no model application domain representation, etc., and achieve manpower saving, good fit, and low cost Effect

Active Publication Date: 2014-04-09
YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The document "Science in China, Series B Chemistry.2009, 52:1281–1286" established k based on PLS and theoretical molecular descriptors d QSAR model, but does not characterize the application domain of the model

Method used

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  • Method for predicting elimination speed of persistent organic pollutants on coastal zones
  • Method for predicting elimination speed of persistent organic pollutants on coastal zones
  • Method for predicting elimination speed of persistent organic pollutants on coastal zones

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0078] 2,6-Dimethylnaphthalene: The leverage value calculated by Williams graph method is 0.2349* (warning value)=0.294, standard residual (SE)=-0.0288>-3, indicating that this compound is within the application domain of the QSAR model. Based on the mechanism of action, Gaussian09 software is used to calculate the four descriptor values ​​in the model according to the method described in the invention.

[0079] Contamination elimination rate logk of 2,6-dimethylnaphthalene in mussels d The measured value of is: -0.577. The prediction steps based on the QSAR model are as follows:

[0080] logk d =0.134–1070×(0.000674)–0.00486×(174.4643)–76.5×(-0.01197)–0.0431×(0.018006)=-0.527. The predicted values ​​are in good agreement with the measured values.

Embodiment 2

[0082] Dibenzofuran: the leverage value calculated by Williams graph method is 0.1335* (warning value)=0.294, standard residual (SE)=0.2374<3, indicating that this compound is within the application domain of the QSAR model. Based on the mechanism of action, Gaussian09 software is used to calculate the four descriptor values ​​in the model according to the method described in the invention.

[0083] Pollution elimination rate logk of dibenzofuran in mussels d The measured value of is: -0.635. The prediction steps based on the QSAR model are as follows:

[0084] logk d =0.134–1070×(0.000815)–0.00486×(169.273)–76.5×(-0.012547)–0.0431×(0.208105)=-0.527. The predicted values ​​are in good agreement with the measured values.

Embodiment 3

[0086] 1-Methylphenanthrene: The leverage value calculated by Williams graph method is 0.0414* (warning value)=0.294, standard residual (SE)=0.3421<3, indicating that this compound is within the application domain of the QSAR model. Based on the mechanism of action, Gaussian09 software is used to calculate the four descriptor values ​​in the model according to the method described in the invention.

[0087] Contamination elimination rate logk of 1-methylphenanthrene in mussel d The measured value of is: -0.858. The prediction steps based on the QSAR model are as follows:

[0088] logk d =0.134–1070×(0.000699)–0.00486×(224.2747)–76.5×(-0.0117)–0.0431×(0.120829)=-0.860. The predicted values ​​are in good agreement with the measured values.

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Abstract

The invention relates to a method for predicting the elimination speed of persistent organic pollutants on coastal zones. The method comprises the following steps that a QSAR model is established through a partial least square method and the elimination speed of the persistent organic pollutants is obtained according to the QSAR model. The model of the method is explicit in application domain and the imitative effect, the robustness and the predictive ability are good. On the basis that a compound molecular structure is obtained, the elimination speed of the POPs in a mussel body can be rapidly and efficiently predicted only through descriptors of calculation representational structure characteristics with the application of the established QSAR model. The method for predicting the elimination speed of the persistent organic pollutants on the coastal zones is low in cost, convenient to use, rapid in use, capable of saving a large amount of labor cost and time which are needed for a test and providing important data supports for ecological risk assessment and management of the persistent organic pollutants and important in significance.

Description

technical field [0001] The invention relates to a method for predicting the elimination rate of persistent organic pollutants in mussels (Elliptio complanata) by establishing a quantitative structure-activity relationship model (QSAR), and belongs to the technical field of quantitative structure-activity relationship of ecological risk assessment. Background technique [0002] Polycyclic aromatic hydrocarbons (PAHs), polybrominated diphenyl ethers (PBDEs) and polychlorinated biphenyls (PCBs) are typical persistent organic pollutants (POPs), which have persistence, bioaccumulation and triple effect. Mussels, as a worldwide distribution of coastal benthic bivalves, have been widely used in biological monitoring of marine pollution. Mussels have four basic conditions as indicator organisms: wide geographical distribution, dominant species in coastal and estuary sea areas, organisms capable of accumulating pollutants, and capable of responding to a variety of environmental pollu...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
Inventor 李斐吴惠丰曹璐璐赵建民
Owner YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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