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Rapidly screen method for estrogen activity of environmental organic contaminant based on molecular structure

A technology of organic pollutants and environmental estrogen, which is applied in the field of rapid screening of estrogen activity of environmental organic pollutants based on molecular structure, can solve the problems of long cycle, high cost, manpower and material resources

Inactive Publication Date: 2007-05-16
NANJING UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The disadvantage is that the negative results of this method need to be confirmed by animal cell experiments
If laboratory methods are used to test the environmental estrogen effects of these chemicals, the cost, manpower and material costs are very high, and the cycle is long, which simply cannot meet the needs of such mass screening.

Method used

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  • Rapidly screen method for estrogen activity of environmental organic contaminant based on molecular structure
  • Rapidly screen method for estrogen activity of environmental organic contaminant based on molecular structure
  • Rapidly screen method for estrogen activity of environmental organic contaminant based on molecular structure

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0048] Grouped by compound structural features, there are Structural features are classified into one class, that is, class ① structures. There are 21 compounds in this class of structures obtained from the literature. After drawing and optimizing the two-dimensional structures of these 21 compounds with Chemoffice software, use Dragon software to calculate Their structural information parameters; according to the principle of activity classification, that is, 1. LogRBA≥0 is strong activity; 2. 03 av+4.564IC 1 -22.270, the judgment center of gravity is: 2-0.742; 3--1.272, the total judgment ability is 89.5%. The remaining two compounds were used as test group compounds to validate the model.

Embodiment 2

[0050] Grouped by compound structural features, there are Structural features are divided into one category, that is, the structure of category ②. There are 19 compounds in total, 17 of which are selected as training groups for model building. Among the 17 compounds, 1 is 1-strong activity, and 12 are 2-weak activity. , 4 were 3-inactive. After the two-dimensional structures of these 17 compounds were drawn and optimized with Chemoffice software, their structural information parameters were calculated using Dragon software, and the calculated structural information parameters and classification were carried out step by step discriminant analysis in SPSS software to obtain Discriminant function for such structures: Y 1 =48.943Homa-129.141Arom+84.497, Y 2 =-2.691Homa+23.823Arom-20.629, from the cumulative ability of discriminant function, Y 1 The judgment ability of Y2 is 98.5%, and its centers of gravity are: 1-2.277, 2-2.930, 3--9.360. The judgment ability of Y2 is 1.5%, a...

Embodiment 3

[0052] Grouped by compound structural features, with structural features There are 22 compounds in total, and 20 compounds are selected as the training group for model building. Among the 20 compounds, 12 are 1-strong activity, and 8 are 2-weak activity. After drawing and optimizing the two-dimensional structures of these 20 compounds with Chemoffice software, their structural information parameters were calculated using Dragon software, and the calculated structural information parameters and classification were carried out step by step discriminant analysis in SPSS software to obtain The discriminant function of this type of structure is: Y=368.703X 4 A+2.546S 3 K-93.764PW 5 -46.116, the category centers of gravity are 1--1.463; 2-2.195. The overall judgment ability is 95%. The remaining two compounds were used as test group compounds to validate the model.

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Abstract

This invention discloses environment organic pollution estrin based on molecule rapid filter method, which comprises the following steps: firstly establishing filter estrin module with aromatic nucleus compound along structure into agent eight compound, wherein, it uses Dragon software to compute structure information parameter and to sort them; using QASAR module to establish identification function and sort gravity; according to structure to judge type of organic compound; then using dragon software to compute relative structure parameter value to judge the results.

Description

technical field [0001] The invention belongs to the field of screening methods for environmental endocrine disruptors in environmental scientific research, and more specifically relates to a rapid screening method for determining whether organic compounds containing aromatic rings have environmental estrogen activity based on molecular structures. Background technique [0002] In 1998, EPA proposed the endocrine disruptor screening program EDSP (endocrine disruptorscreening program). There are many kinds of EDCs (Endocrine Disruptor Chemicals). With the economic development, a large number of new chemical substances are produced every year. The research and detection of endocrine disrupting effects of chemicals is mainly through experimental methods, which are divided into in vivo experiments and in vitro experiments. [0003] In vivo experiments are mainly divided into two experiments: animal feeding experiments and whole animal experiments. Among them, the animal feeding ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N35/00G06F19/00
Inventor 肖乾芬王晓栋刘树深杨旭曙季力尹大强王连生
Owner NANJING UNIV
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