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
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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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