Home

Citation: ZOU Jian-Wei, JIANG Yong-Jun, HU Gui-Xiang, ZENG Min, ZHUANG Shu-Lin, YU Qing-Sen. QSPR/QSAR Studies on the Physicochemical Properties and Biological Activities of Polychlorinated Biphenyls[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB20050308 shu

QSPR/QSAR Studies on the Physicochemical Properties and Biological Activities of Polychlorinated Biphenyls

1.
Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo　315104

Received Date: 21 July 2004
Available Online: 15 March 2005

Polychlorinated biphenyls(PCBs), an important kind of toxic pollutant, are persistent in the environment and accumulative in many species. Ab initio calculations have been performed for all 209 PCB congeners at the HF/6-31G* level. Electrostatic potentials and subsequently derived statistically based structural descriptors have been obtained. Linear relationships between aqueous solubility(lgS_W), n-octanol/water partition coefficient (lgK_OW),n-octanol/air partition coefficient (lgK_OA), soil sorption (lgK_OC), aqueous activity coefficient(lgY_W), 298 K supercooled liquid vapour pressures(lgp_L), total molecular surface area (TSA), gas-chromatographic relative retention time (RRT), enthalpy of sublimation (ΔH_subl), enthalpy of vaporization (ΔH_vap), enthalpy of fusion (ΔH_fus), Aryl hydrocarbon receptor biding affinity (pEC50),biodegradability (Biodeg％) and Microbial elimination rate constant(－lgk) of PCBs and theoretical descriptors have been established by multiple regression method. It appears that the quantities derived from electrostatic potentials, V_min, V_s,min, V_s,max, V_s, Π,σ²_tot,ΣV_s⁺,>,ΣV_s^-, together with the molecular surface area and some popular quantum chemical descriptors (e.g. E_HOMO and E_LUMO) can be well used to express the quantitative structure-property (activity) relationships of PCBs. Although the correlation equations for some physicochemical properties and biological activities are not superior to those previously established with other types of structural parameters, the parameter set used in the present systematic quantitative structure-property relationship (QSPR)/quantitative structure-activity relationship (QSAR) study was proven to have more general applicability.
- QSPR; QSAR; Molecular electrostatic potential; Ab initio;　Polychlorinated biphenyl
1. [1]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, doi: 10.12461/PKU.DXHX202407112
2. [2]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . 石墨烯厚膜热扩散系数与微观结构的关系. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB202404024
3. [3]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, doi: 10.3866/PKU.DXHX202311054
4. [4]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20230357
5. [5]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB202311030
6. [6]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, doi: 10.3866/PKU.DXHX202312017
7. [7]
  Chen LU , Qinlong HONG , Haixia ZHANG , Jian ZHANG . Syntheses, structures, and properties of copper-iodine cluster-based boron imidazolate framework materials. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240407
8. [8]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240047
9. [9]
  Xiao SANG , Qi LIU , Jianping LANG . Synthesis, structure, and fluorescence properties of Zn(Ⅱ) coordination polymers containing tetra-alkenylpyridine ligands. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240158
10. [10]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240188
11. [11]
  Min Gu , Huiwen Xiong , Liling Liu , Jilie Kong , Xueen Fang . Rapid Quantitative Detection of Procalcitonin by Microfluidics: An Instrumental Analytical Chemistry Experiment. University Chemistry, doi: 10.3866/PKU.DXHX202310120
12. [12]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, doi: 10.3866/PKU.DXHX202302060
13. [13]
  Pei Li , Yuenan Zheng , Zhankai Liu , An-Hui Lu . Boron-Containing MFI Zeolite: Microstructure Control and Its Performance of Propane Oxidative Dehydrogenation. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB202406012
14. [14]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240003
15. [15]
  Changqing MIAO , Fengjiao CHEN , Wenyu LI , Shujie WEI , Yuqing YAO , Keyi WANG , Ni WANG , Xiaoyan XIN , Ming FANG . Crystal structures, DNA action, and antibacterial activities of three tetranuclear lanthanide-based complexes. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240192
16. [16]
  Jing WU , Puzhen HUI , Huilin ZHENG , Pingchuan YUAN , Chunfei WANG , Hui WANG , Xiaoxia GU . Synthesis, crystal structures, and antitumor activities of transition metal complexes incorporating a naphthol-aldehyde Schiff base ligand. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240278
17. [17]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20230271
18. [18]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240114
19. [19]
  Yi DING , Peiyu LIAO , Jianhua JIA , Mingliang TONG . Structure and photoluminescence modulation of silver(Ⅰ)-tetra(pyridin-4-yl)ethene metal-organic frameworks by substituted benzoates. Chinese Journal of Inorganic Chemistry, doi: 10.11862/CJIC.20240393
20. [20]
  Ling Bai , Limin Lu , Xiaoqiang Wang , Dongping Wu , Yansha Gao . Exploration and Practice of Teaching Reforms in “Quantitative Analytical Chemistry” under the Perspective of New Agricultural Science. University Chemistry, doi: 10.3866/PKU.DXHX202308101

Get Citation

PDF

XML

Metrics

PDF Downloads(4739)
Abstract views(5961)
HTML views(168)

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

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return