Grouping and Biological Toxicity Analyzing of Polybrominated Diphenyl Ethers based on Space Conformation and Molecular Symmetry

DOI

10.2991/icmcm-16.2016.14How to use a DOI?

Keywords

polybrominated diphenyl ethers; biological toxicity; molecular symmetry; receptor binding affinities; quantitative structure-activity relationship.

Abstract

In this paper, the quantitative structure-activity relationship (QSAR) model of biological toxicity (-lgRBA) for 209 kinds of polybrominated diphenyl ethers (PBDEs) was established from view of substituents descriptors and quantum chemical parameters firstly. Then, they were divided into different groups based on their space conformation (regulated by substituent characters) and molecular symmetry firstly to analyze the relationship between biological toxicity and molecular symmetry of PBDEs. The results have shown that: the established QSAR model of biological toxicity possess good fitness, robustness and predictability for PBDEs based on selected independent variables; 209 congeners can be divided into 7 groups, and the specific biological toxicity sequence is: G1 (Group1)

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Long Jiang
PY  - 2016/12
DA  - 2016/12
TI  - Grouping and Biological Toxicity Analyzing of Polybrominated Diphenyl Ethers based on Space Conformation and Molecular Symmetry
BT  - Proceedings of the 2016 7th International Conference on Mechatronics, Control and Materials (ICMCM 2016)
PB  - Atlantis Press
SP  - 62
EP  - 66
SN  - 2352-5401
UR  - https://doi.org/10.2991/icmcm-16.2016.14
DO  - 10.2991/icmcm-16.2016.14
ID  - Jiang2016/12
ER  -