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Method for predicting n-octyl alcohol air distribution coefficient (KOA) at different temperatures through quantitative structure-activity relationship and solvent model

A technique for quantitative structure-activity relationship and model prediction, which is used in electrical digital data processing, special data processing applications, instruments, etc.

Inactive Publication Date: 2013-03-27
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, the QSAR model strongly depends on the compound's K OA experimental values ​​(modeling and validation), and a good QSAR model is only capable of K OA make predictions

Method used

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  • Method for predicting n-octyl alcohol air distribution coefficient (KOA) at different temperatures through quantitative structure-activity relationship and solvent model
  • Method for predicting n-octyl alcohol air distribution coefficient (KOA) at different temperatures through quantitative structure-activity relationship and solvent model
  • Method for predicting n-octyl alcohol air distribution coefficient (KOA) at different temperatures through quantitative structure-activity relationship and solvent model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0045] Using the method of the present invention to predict the n-octanol / air partition coefficient K of a biphenyl compound-polychlorinated biphenyl PCB-66 (2,3',4,4'-tetrachlorobiphenyl) at 25°C OA . The prediction method is:

[0046] (1) First, use chemical mapping software to obtain and save PCB-66 as a .mol ​​format file. Use MOPAC software to conduct preliminary structural optimization; (2) Calculate 11 kinds of Dragon descriptors in the QSAR model by Dragon software, and the results are: X1sol=8.73, Mor13v=-0.33, H-050=0, R5v=0.118, T(O..Cl)=0, HATS5v=0.254, RDF035m=0.443, RCI=1.48, n COOR =0, Mor15u=0.155, RDF090m=0.334; (3) Judgment according to the judgment method of the application domain: ① Descriptor distance: The descriptor distance determined by the compounds in the training set is X1sol~(1,13.35), Mor13v~(- 1.538,0.938), H-050~(0,1,2), R5v~(0,0.319), T(O..Cl)~(0,100), HATS5v~(0,1.115), RDF035m~(0, 59.03), RCI~(0,1.54), n COOR ~(0 or 1), Mor15u~(-1.25, 1.75...

Embodiment 2

[0050] The n-octanol / air partition coefficient values ​​of a polychlorinated naphthalene compound 1,4,6,7-tetrachloronapthalene at 283.15K, 293.15K, 298.15K, 303.15K, 313.15K, and 323.15K are predicted by the method of the present invention and compared with the experimental value. K of the compound at different temperatures using the QSAR-T model OA Make predictions. The prediction steps are as follows:

[0051] First, use chemical mapping software to obtain and save 1,4,6,7-tetrachloronaphthalene as a .mol ​​format file. Using MOPAC2000 software for preliminary structure optimization. Calculate X1sol, Mor13v, H-050, R5v, T(O..Cl), HATS5v, RDF035m, RCI, n by Draogon software COOR , Mor15u and RDF090m. Then judge the QSAR application domain for these 11 descriptions, and determine that the target compound is in the application domain of the QSAR-T model. Then divide the calculated value of the descriptor by the corresponding temperature to obtain the values ​​of the 11 d...

Embodiment 3

[0056] Given a diphenyl ether compound methoxy polybrominated diphenyl ether 6-OH-BDE-157. Also calculate its 11 kinds of Dragon descriptors, the values ​​are X1sol=12.77, Mor13v=-0.921, H-050=1, R5v=0.103, T(O..Cl)=0, HATS5v=0.245, RDF035m=84.685, RCI=1.41,n COOR =0, Mor15u=1.33, RDF090m=14.19. Judgment according to the judgment method of the application domain: ① Descriptor distance: The descriptor distance determined by the training set compound is X1sol~(1,13.35), Mor13v~(-1.538,0.938), H-050~(0,1,2 ), R5v~(0,0.319), T(O..Cl)~(0,100), HATS5v~(0,1.115), RDF035m~(0,59.03), RCI~(0,1.54), n COOR ~(0 or 1), Mor15u~(-1.25, 1.75), RDF090m~(0, 53.63). Among the 11 descriptors, RDF035m is outside the scope of the descriptor, so the compound is outside the domain; ②Euclidean distance: the calculated Euclidean distance value is 0.829, which is between (0.33-1.48);③ City block distance: the calculated city block distance value is 2.09, which is within (0.68~4.29); ④ probability de...

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Abstract

The invention discloses a theoretical prediction method for organic chemical n-octyl alcohol / air distribution coefficient (KOA) and belongs to the field of ecological risk assessment testing strategy. The method comprises the following steps of: establishing a quantitative structure-activity relationship (QSAR) based on a molecular Dragon descriptor of a compound and calculating free melting energy based on a thermodynamic principle by adopting an open source solvent model, and transforming to obtain the KOA according to a thermodynamic principle formula of logKOA=-deltaGOA / 2.303RT. A general strategy of predicting the KOA of the compound is provided based on the method, namely whether the molecule is in the application range is judged according to the Dragon descriptor, if so, a QSAR model is preferentially adopted (QSAR-T is adopted at different temperatures), otherwise, the compound is predicted by adopting an SM8AD solvent model. The method and strategy are adopted and accorded, the KOA of different compounds at different temperatures can be rapidly and effectively predicted, lots of manpower, material resources and financial resources are saved, and important essential data is provided for large-scale ecological risk assessment and environment supervision of chemicals.

Description

technical field [0001] The invention belongs to the field of chemical ecological risk assessment testing strategies, specifically judging whether the compound is in the constructed n-octanol / air partition coefficient (K) based on the Dragon descriptor of the organic compound molecule. OA ) and the quantitative structure-activity relationship model (QSAR) of the molecular descriptor and the QSAR-T model of temperature dependence are applied in the domain, and the compounds in the domain are preferentially calculated by the QSAR model at a single temperature (25°C) K OA , K at different temperatures (-10—50°C) OA Values ​​are calculated by the QSAR-T model. For extraterritorial compounds, the solvation model SM8AD is used for K OA Prediction. Background technique [0002] n-octanol / air partition coefficient (K OA ) can be defined as the ratio (dimensionless) of the concentration of organic compounds in the n-octanol phase and the air phase at a certain temperature when the...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 李雪花傅志强陈景文乔显亮
Owner DALIAN UNIV OF TECH
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