Citation: ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, TANG Hong-Mei, MA Pei-Sheng. Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants[J]. Acta Physico-Chimica Sinica, ;2013, 29(01): 30-34. doi: 10.3866/PKU.WHXB201210265 shu

Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants

1.
1 School of Science, Tianjin Institute of Urban Construction, Tianjin 300384, P. R. China;
2 School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, P. R. China;
3 School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China

Received Date: 13 August 2012
Available Online: 26 October 2012
Fund Project: 国家自然科学基金(20976131, U1162104) (20976131, U1162104)天津科技大学自然科学基金(20050207)资助项目 (20050207)

Critical micelle concentration (CMC) is one of the most useful parameters for the characterization of surfactants; thus, CMC plays an important role in the investigation of the surfactants? properties for industrial applications and biological utilizations. The following study presents a stable and accurate structure-property relationship model for the prediction of CMC for a diverse set of 175 surfactants using a new topological index, the extended distance matrix. Research indicates that the new model based on this topological index is very efficient and provides satisfactory results. The high-quality prediction model is evidenced by an R² (square correlation coefficient) value of 0.9295 and an average relative difference (ARD) value of 8.20% for the training set, an R² value of 0.9257 and an ARD value of 6.76% for the testing set. Comparison results with reference models demonstrate that this new method based on the topological index results in significant improvements, both in accuracy and stability for predicting CMC of surfactants.
- Surfactant,
- Critical micelle concentration,
- Structure-property relationship,
- Topological index,
- Prediction
1. [1]
  
  (1) Katritzky, A. R.; Kuanar, M.; Slavov, S.; Hall, C. D.; Karelson,M .; Kahn, I.; Dobchev, D. A. Chem. Rev. 2010, 110, 5714. doi: 1 0.1021/cr900238d
2. [2]
  (2) Huang, Z. J.; Tan, C. H.; Huang, X. G. Acta Phys. -Chim. Sin.2010, 26 (5), 1271. [黄振健, 谭春华, 黄旭光. 物理化学学报,2010, 26 (5), 1271.] doi: 10.3866/PKU.WHXB20100535
3. [3]
  (3) Liu, J. X.; Guo, Y. J.; Zhu, Y.W.; Yang, H. P.; Yang, X. S.;Z hong, J. H.; Li, H. B.; Luo, P. Y. Acta Phys. -Chim. Sin. 2012,28 (7), 1757. [柳建新, 郭拥军, 祝仰文, 杨红萍, 杨雪杉, 钟金杭 , 李华兵, 罗平亚. 物理化学学报, 2012, 28 (7), 1757.] doi: 1 0.3866/PKU.WHXB201204231
4. [4]
  (4) Han, L. J.; Ye, Z. B.; Chen, H.; Luo, P. Y. Acta Phys. -Chim. Sin.2012, 28 (6), 1405. [韩利娟, 叶仲斌, 陈洪, 罗平亚. 物理化学学报, 2012, 28 (6), 1405.] doi: 10.3866/PKU.WHXB2 01203202
5. [5]
  (5) Wu, X. N.; Zou,W. S.; Zhao, J. X. Acta Phys. -Chim. Sin. 2012,28 (5), 1213. [吴晓娜, 邹文生, 赵剑曦. 物理化学学报, 2012,28 (5), 1213.] doi: 10.3866/PKU.WHXB201203053
6. [6]
  (6) Zhao, J. M.; Li, J. Acta Phys. -Chim. Sin. 2012, 28 (3), 623.[ 赵景茂, 李俊. 物理化学学报, 2012, 28 (3), 623.] doi: 1 0.3866/PKU.WHXB201112293
7. [7]
  (8) Becher, P. J. Disper. Sci. Technol. 1984, 5, 81. doi: 10.1080/0 1932698408943210
8. [8]
  (9) Ravey, J. C.; Gherbi, A.; Stebe, M. J. Prog. Colloid Polym. Sci.1988, 76, 234. doi: 10.1007/BFb0114157
9. [9]
  (10) Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.;K arelson, M. Langmuir 1996, 12, 1462. doi: 10.1021/la950581j
10. [10]
  (11) Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.;K arelson, M. J. Colloid Interface Sci. 1997, 187, 113. doi: 1 0.1006/jcis.1996.4680
11. [11]
  (12) Li, X. F.; Zhang, G. Y.; Dong, J. F.; Zhou, X. H.; Yan, X. C.;L uo, M. D. J. Mol. Struct. 2004, 710, 119.
12. [12]
  (13) Katritzky, A. R.; Pacureanu, L.; Dobchev, D.; Karelson, M.J. Chem. Inf. Model. 2007, 47, 782. doi: 10.1021/ci600462d
13. [13]
  (14) Roberts, D.W. Langmuir 2002, 18, 345. doi: 10.1021/la0108050
14. [14]
  (15) David, T. S. J. Comput. Aided Mol. Des. 2008, 22, 441. doi: 1 0.1007/s10822-008-9204-9
15. [15]
  (16) Guo, C.; Zhou, P.; Shao, J.; Yang, X.; Shang, Z. Chemosphere2011, 84 (11), 1608. doi: 10.1016/j.chemosphere.2011.05.031
16. [16]
  (17) Anna, M.; Boenna, R. R. J. Math. Chem. 2011, 49, 276. doi: 1 0.1007/s10910-010-9738-7
17. [17]
  (18) Kunal, R.; Humayun, K. Chem. Eng. Sci. 2012, 81, 169. doi: 1 0.1016/j.ces.2012.07.008
18. [18]
  (19) Yuan, S.; Cai, Z.; Xu, G.; Jiang, Y. J. Disper. Sci. Technol. 2002,23, 465. doi: 10.1081/DIS-120014014
19. [19]
  (20) Kardanpour, Z.; Hemmateenejad, B.; Khayamian, T. Anal.Chim. Acta 2005, 531, 285. doi: 10.1016/j.aca.2004.10.028
20. [20]
  (21) Katritzky, A. R.; Pacureanu, L. M.; Slavov, S. H.; Dobchev, D.A .; Shah, D. O.; Karelson, M. Comput. Chem. Eng. 2009, 33,3 21. doi: 10.1016/j.compchemeng.2008.09.011
21. [21]
  (22) Wang, Q.; Ma, P. S.; Jia, Q. Z.; Xia, S. Q. J. Chem. Eng. Data2008, 53, 1103. doi: 10.1021/je700641j
22. [22]
  (23) Wang, Q.; Jia, Q. Z.; Ma, P. S. J. Chem. Eng. Data 2008, 53,1 877. doi: 10.1021/je800207c
23. [23]
  (24) Wang, Q.; Ma, P. S.;Wang, C.; Xia, S. Q. Chin. J. Chem. Eng.2009, 17, 254. doi: 10.1016/S1004-9541(08)60202-5
24. [24]
  (25) Wang, Q.; Jia, Q. Z.; Ma, P. S. J. Chem. Eng. Data 2009, 54,1 916. doi: 10.1021/je9001152
25. [25]
  (26) Wang, Q.; Jia, Q. Z.; Ma, P. S. J. Chem. Eng. Data 2009, 54,1 916. doi: 10.1021/je9001152
26. [26]
  (27) Wang, Q.; Jia, Q. Z.; Ma, P. S. J. Chem. Eng. Data 2012, 57,1 69. doi: 10.1021/je200971z
27. [27]
  (28) Yan, F.; Xia, S.;Wang, Q.; Ma, P. S. J. Chem. Eng. Data 2012,57, 805. doi: 10.1021/je201023a
28. [28]
  (29) Yan, F.; Xia, S.;Wang, Q.; Ma, P. S. J. Chem. Eng. Data 2012,57, 2252. doi: 10.1021/je3002046
29. [29]
  (30) Yan, F.; Xia, S.;Wang, Q.; Ma, P. S. Ind. & Eng. Chem. Res.2012, doi: dx.doi.org/10.1021/ie301764j
1. [1]
  Yukai Jiang , Yihan Wang , Yunkai Zhang , Yunping Wei , Ying Ma , Na Du . Characterization and Phase Diagram of Surfactant Lyotropic Liquid Crystal. University Chemistry, 2024, 39(4): 114-118. doi: 10.3866/PKU.DXHX202309033
2. [2]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
3. [3]
  Yongmin Zhang , Shuang Guo , Mingyue Zhu , Menghui Liu , Sinong Li . Design and Improvement of Physicochemical Experiments Based on Problem-Oriented Learning: a Case Study of Liquid Surface Tension Measurement. University Chemistry, 2024, 39(2): 21-27. doi: 10.3866/PKU.DXHX202307026
4. [4]
  Yujia Luo , Yunpeng Qi , Huiping Xing , Yuhu Li . The Use of Viscosity Method for Predicting the Life Expectancy of Xuan Paper-based Heritage Objects. University Chemistry, 2024, 39(8): 290-294. doi: 10.3866/PKU.DXHX202401037
5. [5]
  Ruilin Han , Xiaoqi Yan . Comparison of Multiple Function Methods for Fitting Surface Tension and Concentration Curves. University Chemistry, 2024, 39(7): 381-385. doi: 10.3866/PKU.DXHX202311023
6. [6]
  Zhongbin Pan , Shijie Huang , Yunjie Luo , Hongzhen Xie . Design of a Comprehensive Experiment for Determining Permanganate Index (COD_Mn) in Drinking Water. University Chemistry, 2024, 39(7): 354-360. doi: 10.12461/PKU.DXHX202311040
7. [7]
  Zongpei Zhang , Yanyang Li , Yanan Si , Kai Li , Shuangquan Zang . Developing a Chemistry Experiment Center Employing a Multifaceted Approach to Serve High-Quality Laboratory Education. University Chemistry, 2024, 39(7): 13-19. doi: 10.12461/PKU.DXHX202404041
8. [8]
  Xinting XIONG , Zhiqiang XIONG , Panlei XIAO , Xuliang NIE , Xiuying SONG , Xiuguang YI . Synthesis, crystal structures, Hirshfeld surface analysis, and antifungal activity of two complexes Na(Ⅰ)/Cd(Ⅱ) assembled by 5-bromo-2-hydroxybenzoic acid ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1661-1670. doi: 10.11862/CJIC.20240145
9. [9]
  Cunling Ye , Xitong Zhao , Hongfang Wang , Zhike Wang . A Formula for the Calculation of Complex Concentrations Arising from Side Reactions and Its Applications. University Chemistry, 2024, 39(4): 382-386. doi: 10.3866/PKU.DXHX202310043
10. [10]
  Zunxiang Zeng , Yuling Hu , Yufei Hu , Hua Xiao . Analysis of Plant Essential Oils by Supercritical CO₂Extraction with Gas Chromatography-Mass Spectrometry: An Instrumental Analysis Comprehensive Experiment Teaching Reform. University Chemistry, 2024, 39(3): 274-282. doi: 10.3866/PKU.DXHX202309069
11. [11]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
12. [12]
  Yan LIU , Jiaxin GUO , Song YANG , Shixian XU , Yanyan YANG , Zhongliang YU , Xiaogang HAO . Exclusionary recovery of phosphate anions with low concentration from wastewater using a CoNi-layered double hydroxide/graphene electronically controlled separation film. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1775-1783. doi: 10.11862/CJIC.20240043
13. [13]
  Quanliang Chen , Zhaohui Zhou . Research on the Active Site of Nitrogenase over Fifty Years. University Chemistry, 2024, 39(7): 287-293. doi: 10.3866/PKU.DXHX202310133
14. [14]
  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, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
15. [15]
  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, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
16. [16]
  Chunmei GUO , Weihan YIN , Jingyi SHI , Jianhang ZHAO , Ying CHEN , Quli FAN . Facile construction and peroxidase-like activity of single-atom platinum nanozyme. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1633-1639. doi: 10.11862/CJIC.20240162
17. [17]
  Ping Song , Nan Zhang , Jie Wang , Rui Yan , Zhiqiang Wang , Yingxue Jin . Experimental Teaching Design on Synthesis and Antitumor Activity Study of Cu-Pyropheophorbide-a Methyl Ester. University Chemistry, 2024, 39(6): 278-286. doi: 10.3866/PKU.DXHX202310087
18. [18]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
19. [19]
  Zizheng LU , Wanyi SU , Qin SHI , Honghui PAN , Chuanqi ZHAO , Chengfeng HUANG , Jinguo PENG . Surface state behavior of W doped BiVO₄ photoanode for ciprofloxacin degradation. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 591-600. doi: 10.11862/CJIC.20230225
20. [20]
  Xinlong WANG , Zhenguo CHENG , Guo WANG , Xiaokuen ZHANG , Yong XIANG , Xinquan WANG . Enhancement of the fragile interface of high voltage LiCoO₂ by surface gradient permeation of trace amounts of Mg/F. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 571-580. doi: 10.11862/CJIC.20230259

Get Citation

PDF

XML

Metrics

PDF Downloads(871)
Abstract views(2072)
HTML views(10)

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