|Table of Contents|

Biodegradability Prediction of Pesticides in Tea Plant Using Molecular Electronegativity Distance Vector

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2011年05期
Page:
722-725
Research Field:
Publishing date:

Info

Title:
Biodegradability Prediction of Pesticides in Tea Plant Using Molecular Electronegativity Distance Vector
Author(s):
FENG Chang-jun
1. School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China; 2. Xuzhou Engineering Research Center of Biofuel,Xuzhou 221008,China
Keywords:
biodegradation half lives electronegativity distance vectors multivariate regression analysis
PACS:
O6. 051; X172
DOI:
-
Abstract:
In order to study the quantitative structure-activity relationship ( QSAR) between biodegradability and molecular electronegativity distance vector MK of pesticides in tea plant,and analyze the decisive factors affecting the biodegradation half lives of pesticides,a two-variabe quantitative structure-biodegradability relationship ( QSBR) model is established by applying the molecular electronegativity distance vector MK to simulate the biodegradation half lives t0. 5 of 11 pesticides ( such as pyrethroid and organophosphorus compounds) in tea plant. The traditional correlation coefficient R2 and the cross-validation correlation coefficient Q2 of leave-one-out are 0. 954 and 0. 923. The result demonstrates that the model is reliable and has good predictive ability. From the two parameters M10 ,M20 of the model,it can be seen that the 2D-molecular structure characteristics, such as -CH3 ,-O-,-C-, P ,are the decisive factors affecting the half lives of the pesticides. The two structure parameters are used as the input neurons of artificial neural network, and the 2 ∶ 2 ∶ 1 network architecture is employed. A satisfying model can be constructed with the back-propagation algorithm,and the correlation coefficient R2 is 0. 977. The results show that MK has good rationality and efficiency for predicting the half lives of some pesticides.

References:

[1] 王连生. 有机污染化学[M]. 北京: 高等教育出版 社, 2004: 219.
[2] 冯长君,沐来龙,杨伟华,等. 用拓扑指数和神经网 络研究有机污染物的生物富集因子[J]. 化学学报, 2008, 66( 19) : 2093-2098.
[3] 堵锡华. 基团距离参数和连接性指数对烷烃折光指 数的拓扑研究[J]. 南京理工大学学报,2006,30 ( 1) : 106-109.
[4] 冯长君,杨伟华,沐来龙. 硝基芳烃对呆鲦鱼急性毒 性的CoMFA 研究[J]. 南京理工大学学报, 2008, 32 ( 1) : 642-645.
[5] 冯长君,堵锡华,沐来龙. 用新型连接性指数与神经 网络预测取代苯酚和取代苯甲酸生物降解性[J]. 南京理工大学学报, 2009, 33( 5) : 700-706.
[6] 陆光华,赵元慧,汤洁. 有机化学品的生物降解性及 构效关系[J]. 化学通报, 2002, 65( 2) : 113-118.
[7] 毛亮,高士祥,张爱茜,等. 电拓扑状态指数在有机 污染物理化性质和毒理学性质预测中的应用[J]. 化学通报, 2008, 71( 2) : 118-122.
[8] 夏凤毅,郑平,周琪,等. 邻苯二甲酸酯化合物生物 降解性与其化学结构的相关性[J]. 浙江大学学报 ( 农业与生命科学版) , 2004, 30( 2) : 141-146.
[9] 关丽娜,朱南,周军,等. 预测取代芳烃生物降解性 的分子形状及连接性模型[J]. 吉首大学学报( 自然 科学版) , 2008, 29( 1) : 95-100.
[10] Liu Shu-Shen,Yin Chun-Sheng,Li Zhi-Liang,et al. QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13[J]. J Chem Inf Comput Sci, 2001, 41: 321-329.
[11] Liu Shu-Shen,Yin Chun-Sheng,Wang Lian-Sheng. Combined MEDV-GA-MLR Method for QSAR of Three Panels of Steroids,Dipeptides,and COX-2 Inhibitors [J]. J Chem Inf Comput Sci, 2002, 42: 749-756.
[12] 王运浩,万海滨,薛玉柱,等. 拟除虫菊醋类农药对 茶树害虫的生物活性与残留降解[J]. 昆虫学报, 1991, 34( 1) : 20-25.
[13] 刘东,章文军,许禄. 手性羟酸和氨基酸类化合物的构 效关系研究[J]. 化学学报, 2009, 67( 2) : 145-150.
[14] 许明珠,刘新会,王亮,等. 利用理论化学描述符预 测多氯联苯的贝类净化[J]. 中国科学B 辑( 化 学) , 2009, 39( 1) : 87-92.
[15] Urra L S,Gonza'lez M P,Teijeira M. 2D-autocorrelation descriptors for predicting cytotoxicity of naphthoquinone ester derivatives against oral human epidermoid carcinoma[J]. Bioorganic and Medicinal Chemistry, 2007, 15( 10) : 3565-3571.
[16] Urra L S,Gonza'lez M P,Teijeira M. QSAR studies about cytotoxicity of benzophenazines with dual inhibition toward both topoisomerases I and II: 3DMoRSE descriptors and statistical considerations about variable selection[J]. Bioorganic and Medicinal Chemistry, 2006, 14( 21) : 7347-7358.
[17] 李吉来,杭烨超,耿彩云,等. 苯砜基羧酸酯类急性 毒性的QSAR 研究[J]. 高等学校化学学报) , 2007, 28( 1) : 117-120.
[18] Kier L B,Hall L H. Molecular connectivity in structureactivity analysis[M]. England: Research Studies Press, 1986: 82.
[19] Choraüzewski M,Goralski P,Tkaczyk M. Heat capacities of 1-chloroalkanes and 1-bromoalkanes within the temperature range from 284. 15 K to 353. 15 K. a group additivity and molecular connectivity analysis[J]. J Chem Eng Data, 2005, 50( 2) : 619-624.
[20] Hall L H,Kier L B,Brown B B. Molecular similarity based on novel atom-type electrotopological state indices [J]. J Chem Inf Comput Sci, 1995, 35( 6) : 1074-1080.
[21] Hall L H,Kier L B. Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information[J]. J Chem Inf Comput Sci, 1995, 35( 6) : 1039-1045.
[22] Hall L H,Mohney B,Kier L B. The electrotopological state: Structure information at the atomic level for molecular graphs[J]. J Chem Inf Comput Sci,1991,31 ( 1) : 76-82.
[23] 许禄,邵学广. 化学计量学方法[M]. 北京: 科学出 版社, 2004: 441.

Memo

Memo:
-
Last Update: 2012-10-24