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  • Theoretical Environmental Chemistry


    The research group focuses on theoretical environmental chemistry and quantitative structure-activity relationships (QSARs) of organic pollutants. Specific research topics include establishment of QSARs prediction models, application of molecular simulation technique in exploring possible toxicity mechanism, and in silico target pre-screening. Present interests are the formation mechanism of non-monotonic dose-response curves, target specificity and agonism/antagonism selectivity of organic chemicals.


    Selected publications

    1. Li HJ,Fu JJ*,Zhang AQ*,Zhang QH,Wang YW, Occurrence, bioaccumulation and long-range transport of short-chain chlorinated paraffins on the Fildes Peninsula at King George Island, Antarctica. Environment International, 2016, 94:408-414
    2. Gao K,Gao Y,Li YL,Fu JJ*,Zhang AQ*. A rapid and fully automatic method for the accurate determination of a wide carbon-chain range of per- and polyfluoroalkyl substances (C4–C18) in human serum. Journal of Chromatography A, 2016,1471: 1-10
    3. Gao, Y.; Fu, J.; Cao, H.; Wang, Y.*; Zhang, A.*; Liang, Y.; Thanh, W.; Zhao, C.; Jiang, G., Differential Accumulation and Elimination Behavior of Perfluoroalkyl Acid Isomers in Occupational Workers in a Manufactory in China. Environmental Science & Technology 2015, 49 (11), 6953-6962
    4. Li, J.; Ma, D.; Lin, Y.; Fu, JJ.; Zhang, AQ. An exploration of the estrogen receptor transcription activity of capsaicin analogues via an integrated approach based on in silico prediction and in vitro assays. Toxicology Letters 2014, 227, 179-188.
    5. Fu, JJ.; Zhang, AQ.; Wang, T.; Qu, GB.; Shao, JJ.; Yuan, B.; Wang, YW.; Jiang, G. Influence of E-Waste Dismantling and Its Regulations: Temporal Trend, Spatial Distribution of Heavy Metals in Rice Grains, and Its Potential Health Risk. Environmental Science & Technology 2013, 47, 7437-7445.
    6. Fu, JJ.; Wang, T.; Wang, P.; Qu, GB.; Wang, YW.; Zhang, QH.; Zhang, AQ.; Jiang, GB. Temporal trends (2005-2009) of PCDD/Fs, PCBs, PBDEs in rice hulls from an e-waste dismantling area after stricter environmental regulations. Chemosphere 2012, 88, 330-335.
    7. Mu, YS.; Peng, S.; Zhang, AQ.; Wang, LS. ROLE OF POCKET FLEXIBILITY IN THE MODULATION OF ESTROGEN RECEPTOR ALPHA BY KEY RESIDUE ARGININE 394. Environmental Toxicology and Chemistry 2011, 30, 330-336.
    8. Fu, JJ.; Wang, YW.; Zhou, LJ.; Zhang, AQ.; Jiang, GB. Pollution Status and Perspectives of Persistent Toxic Substances in E-Waste Dismantling Area in China. Progress in Chemistry 2011, 23, 1755-1768.
    9. Qiu, SS.; Tan, XH.; Wu, K.; Zhang, AQ.; Han, SK.; Wang, LS. Experimental and theoretical study on molecular structure and FT-IR, Raman, NMR spectra of 4,4 '-dibromodiphenyl ether. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2010, 76, 429-434.
    10. Qiu, SS.; Liu, L.; Jin, X.; Zhang, AQ.; Wu, K.; Wang, LS. Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2010, 77, 572-578.
    11. Mu, YS.; Liu, L.; Zhang, AQ.; Lin, Y.; Wang, LS. QSAR Study on Chiral Chemicals and Further Application in Environmental Science. Progress in Chemistry 2009, 21, 2235-2241.
    12. Gao, CA.; Zhang, AQ.; Lin, Y.; Yin, DQ.; Wang, LS. Quantitative structure-activity relationships of selected phenols with non-monotonic dose-response curves. Chinese Science Bulletin 2009, 54, 1786-1796. 

    Supported Projects

    1. H12 Position Adaptation Effect and Structure-Activity Relationship on Agonism/Antagonism Selectivity of Hormone Receptors for Selected Hydroxylated Polybrominated Diphenyl Ethers (Dates of the Project: 1/1/11 – 12/31/13) funded by the National Natural Science Foundation of China
    2. Effects of PFCs Linear/Branched Isomerization on Its Environmental Transport and Transformation Mechanism (Dates of the Project: 1/1/12 – 12/31/14) funded by the National Natural Science Foundation of China
    3. QSAR Methods Predicting Agonism/Antagonism of Hormone Receptors for Environmental Contaminants (Dates of the Project: 12/1/07 – 12/1/10) funded by the National High Technology Research and Development Program of China  (Ministry of Science and Technology of China)
    4. Structure-Based Investigation on Relationship between Receptor Conformation Adaptation and Agonism/Antagonism Selectivity of Organic Chemicals (Dates of the Project: 1/1/11 – 12/31/13) funded by Chinese Academy of Sciences


    1. AQ Zhang, 2011, Science and Technology Award for Outstanding Youth of Chinese Society of Toxicology
    2. AQ Zhang, 2003, the 4th Young Scientist Award of Chinese Society of Environmental Sciences
    3. LS Wang, AQ Zhang, HX Yu, SX Gao, XD Wang, X Yang, C Sun, LR Kong, SK Han. Study on the Molecular Structure and Environmental Process Mechanism of Toxic Organic Chemicals, 2003, 2nd Class Prize of Natural Science Award of Ministry of Education (No.2002-077)