2D-QSAR Using MLR and 3D-QSAR Using CoMSIA Studies on the Toxicity of Aromatic Hydrocarbons on Larval Sinonvaculina Constricta

文献类型： 外文期刊

第一作者： Wu Yang

作者： Wu Yang;Wang Cui-Hua;Jiang Mei;Shen Xin-Qiang;Li Xiao-Lin;Yu Hong-Xia

作者机构：

关键词： aromatic hydrocarbons;larval Sinonvaculina constricta;acute toxicity;CoMSIA;MLR

期刊名称：CHINESE JOURNAL OF STRUCTURAL CHEMISTRY （ 影响因子：0.893； 五年影响因子：0.603 ）

ISSN： 0254-5861

年卷期： 2012 年 31 卷 3 期

页码：

收录情况： SCI

摘要： Aromatic hydrocarbons, one of the persistent organic pollutants (POPs), has been usually found in mussels, accumulated for their hard mobility and activities in harbours and estuaries. In this study, based on the 96 hr-LC50 of 12 aromatic hydrocarbons with larval sinonvaculina constricta, three-dimensional quantitative structure-activity relationship (3D-QSAR) technique: comparative molecular similarity indices analysis (CoMSIA) and 2D-QSAR technique: multiple linear regression (MLR) were described to obtain more detailed insight into the structure-activity relationships between the molecular structure and bio-activity. The results show the MLR model based on density functional theory (DFT) calculation carried out at the B3LYP/6-311** level with Gaussian 03 program yielded a very good correlation with a coefficient squared R-2 of 0.716 and a cross-validated Q(2) of 0.874. The dipole moment and enthalpy, as the thermodynamic parameters, were two important factors influencing pLC(50). Correspondingly, CoMSIA based on the partial least-squares (PLS) methodology with steric, electrostatic, hydrophobic, H-bond donor and acceptor fields contributing simultaneously were employed and the values of R-2 and the cross validation with leave-One-Out (LOO) Q(LOO)(2) were 0.585 and 0.990, respectively, which reveals the structure features, such as the electronegative substituent (nitro-group), hydrophobic groups (the benzene ring) and H-bond (nitro-group), related to the toxicity. The results of 2D-QSAR employing MLR model and 3D-QSAR employing CoMSIA model provide the useful information for predicting the toxicity of other aromatic hydrocarbons by comparing the molecular structures of similar compounds.

分类号：

  • 相关文献

[1]Studies on the toxicity of aromatic hydrocarbons on Chorella vulgaris by 3D-QSAR using CoMFA and CoMSIA methods. Wu, Yang,Wang, Cui-Hua,Yang, Sheng-Long,Lu, Chao,Yu, Hong-Xia,Wang, Lian-Shen. 2013

[2]Based on HJ-CCD image to monitoring degree of corn tasseling. Wang, Huifang,Wang, Jihua,Gu, Xiaohe,Guo, Wei,Huang, Wenjiang,Wang, Huifang,Wang, Jihua. 2012

[3]Genetic Algorithm Applied to the Selection of Factors in Principal Component: ASQR study of Aromatic Hydrocarbons Toxicity to Chlorella vulgaris. Yang Sheng-Long,Wang Cui-Hua,Wu Yang,Yu Hong-Xia,Wang Lian-Shen. 2013

[4]Individual and Joint Toxicity of Three Chloroacetanilide Herbicides to Freshwater Cladoceran Daphnia carinata. He, Hongzhi,Chen, Guikui,Yu, Jing,He, Jinbo,Huang, Xiaolong,Li, Shufeng,Guo, Qiu,Yu, Tianhong,Li, Huashou,Yu, Jing.

[5]Copper Acute Toxicity Tests with Schizothorax o'connori Lloyd and Schizothorax waltoni Regan: A Biomonitor of Heavy Metal Pollution in a High Altitude Area?. Shao, Jian,Xie, Congxin,Qin, Jianhui,Huo, Bin,Luo, Yangzhi,Shao, Jian.

[6]The characterization of 1-(4-bromophenyl)-5-phenyl-1H-1,2,3-triazole on acute toxicity, antimicrobial activities, photophysical property, and binding to two globular proteins. Liu, He,Lin, Qiang,Li, Bo,Gao, Ge,Xiao, Kai,Liu, Yanlin,He, Mengxiong,Wu, Luyong,Sun, Zhenfan,He, Wenying,Xie, Yixian,Shu, Huoming,Yao, Xiaojun,Dong, Runcong.

[7]Individual and combined toxic effects of herbicide atrazine and three insecticides on the earthworm, Eisenia fetida. Wang, Yanhua,An, Xuehua,Chen, Liezhong,Jiang, Jinhua,Wang, Qiang,Cai, Leiming,Shen, Weifeng.

[8]Acute Toxicity and Genotoxicity of Carbendazim, Main Impurities and Metabolite to Earthworms (Eisenia foetida). Huan, Zhibo,Luo, Jinhui,Xu, Zhi,Xie, Defang.

[9]Acute toxicity, bioconcentration, elimination and antioxidant effects of fluralaner in zebrafish, Danio rerio. Jia, Zhong-Qiang,Liu, Di,Sheng, Cheng-Wang,Chen, Yu-Ming,Han, Zhao-Jun,Zhao, Chun-Qing,Casida, John E.,Wang, Chen,Song, Ping-Ping. 2018

[10]Histopathological Liver and Testis Alterations in Male Half Smooth Tongue Sole (Cynoglossus semilaevis) Exposed to Endocrine Disruptors. Li, Fengling,Yao, Lin,Sun, Weihong,Jiang, Yanhua,Li, Zhaoxin,Zhai, Yuxiu. 2017

[11]Comparative toxicity and bioaccumulation of two dinotefuran metabolites, UF and DN, in earthworms (Eisenia fetida). Liu, Tong,Zhang, Xiaolian,Wang, Xiuguo,Chen, Dan,Li, Yiqiang,Wang, Fenglong. 2018

[12]Insecticide Toxicity to Adelphocoris lineolatus (Hemiptera: Miridae) and its Nymphal Parasitoid Peristenus spretus (Hymenoptera: Braconidae). Liu, Bing,Ali, Abid,Luo, Shu-Ping,Lu, Yan-Hui,Liang, Ge-Mei.

[13]Acute Toxicity of Seleniferous Pleurotus Geesteranus Mycelia and Antioxidation against D-galactose-induced Mice. Chen, Jun-chen,Wu, Li,Shen, Heng-sheng,Weng, Min-jie,Lai, Pu-fu. 2016

作者其他论文 更多>>

微信小程序