Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity

LIU Xing-quan; XU Lu

Volume 19 Issue 4

Jul. 2017

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LIU Xing-quan, XU Lu. Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity[J]. Journal of Zhejiang A&F University, 2002, 19(4): 337-341.

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LIU Xing-quan, XU Lu. Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity[J]. Journal of Zhejiang A&F University, 2002, 19(4): 337-341.

Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity

LIU Xing-quan^1
,,
XU Lu²

1.
.Faculty of Life Science , Zhejiang Forestry College , Lin'an 311300 , Zhejiang , China;
2.
Changchun Institute of Applied Chemistry , Chinese Academy of Sciences, Changchun 130022, Jinlin, China

Publish Date: 2002-12-20

Abstract

Comparative molecular fields analysis (CoMFA)was applied to the studies of the correlation of the pyrethroid and their acute toxicity-DL50 (rat , P .O .).The comparison of CoMFA results with different lattice spacing and different atom probes was investigated .The relation square of prediction is 0.99 , and the standard error of prediction is 0.08 .CoMFA resulted in a quantitative description of the major steric and electrostatic field effects and gave significant new insights to factors governing toxicity .The model was used to predict the acute toxicity of new compounds with satisfactory results.

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity

1. .Faculty of Life Science , Zhejiang Forestry College , Lin'an 311300 , Zhejiang , China;

2. Changchun Institute of Applied Chemistry , Chinese Academy of Sciences, Changchun 130022, Jinlin, China

Publish Date: 2002-12-20

Key words:

three-dimensional quantitative structure-activity relationships (3D-QSAR) /
comparative molecular fields analysis (CoMFA) /
pyrethroid

Abstract: Comparative molecular fields analysis (CoMFA)was applied to the studies of the correlation of the pyrethroid and their acute toxicity-DL50 (rat , P .O .).The comparison of CoMFA results with different lattice spacing and different atom probes was investigated .The relation square of prediction is 0.99 , and the standard error of prediction is 0.08 .CoMFA resulted in a quantitative description of the major steric and electrostatic field effects and gave significant new insights to factors governing toxicity .The model was used to predict the acute toxicity of new compounds with satisfactory results.

Three-dimensional quantitative structure-activity relationships between structure of pyrethroid and their acute toxicity

Abstract

References

Proportional views

通讯作者: 陈斌, bchen63@163.com

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