QSPR molecular approach for estimating Henry's law constants of pure compounds in water at ambient conditions

Industrial and Engineering Chemistry Research

Volumn 51, Issue 12, 2012, Pages 4764-4767

  Gharagheizi, Farhad ^a   Ilani Kashkouli, Poorandokht ^b   Mirkhani, Seyyed Alireza ^a   Farahani, Nasrin ^a   Mohammadi, Amir H ^c,d  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c PSL RESEARCH UNIVERSITY   (France)

^d UNIVERSITY OF KWAZULU NATAL   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT CONDITIONS; HENRY'S LAW CONSTANT; MOLECULAR APPROACH; MOLECULAR DESCRIPTORS; MULTIVARIATE LINEAR REGRESSIONS; PURE COMPOUNDS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; SQUARED CORRELATION COEFFICIENTS;

CHEMISTRY;

ENGINEERING RESEARCH;

EID: 84859150628     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie202646u     Document Type: Article

References (37)

1. Harrison, R. M. Pollution: Causes, Effects and Control; Royal Society of Chemistry Publishing: London, 2001.
2. Morrison, R. D. Environmental Forensics: Principles & Applications; CRC Press: Boca Raton, FL, 1999.
3. Lyman, W. R. Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds; American Chemical Society: Washington, DC, 1990.
4. MacKay, D.; Shiu, W. S.; Ma, K. C.; Boethling, R. S. Henry's law constant. In Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences; Boethling, R. S., Mackay, D., Eds.; Lewis: Boca Raton, FL, 2000; pp 69-87.
5. Staudinger, J.; Roberts, P. V. A critical review of Henry's law constants for environmental applications Crit. Rev. Environ. Sci. Technol. 1996, 26 (3) 205-297
6. Hine, J.; Mookerjee, P. K. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions J. Org. Chem. 1975, 40 (3) 292-298
7. Gharagheizi, F.; Eslamimanesh, A.; Mohammadi, A. H.; Richon, D. Empirical method for estimation of Henry's law constant of non-electrolyte organic compounds in water J. Chem. Thermodyn. 2012, 47, 295-299
8. Meylan, W. M.; Howard, P. H. Bond contribution method for estimating Henry's law constants Environ. Toxicol. Chem. 1991, 10 (10) 1283-1293
9. Meylan, W. M.; Howard, P. H. HENRYWIN, version 3.10; Syracuse Research: Syracuse, NY, 2000.
10. Abraham, M. H.; Andonian-Haftvan, J.; Whiting, G. S.; Leo, A.; Taft, R. S. Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination J. Chem. Soc., Perkin Trans. 2 1994, 8) 1777-1791
11. Katritzky, A. R.; Mu, L.; Karelson, M. A QSPR study of the solubility of gases and vapors in water J. Chem. Inf. Comput. Sci. 1996, 36 (6) 1162-1168
12. Dearden, J. C.; Ahmad, S. A.; Cronin, M. T. D.; Sharra, J. A.; Gundertofte, K.; Jørgensen, F. S., 273-274.
13. Dearden, J. C.; Cronin, M. T. D.; Sharra, J. A.; Higgins, C.; Boxall, A. B. A.; Watts, C. D.; Schüürmann, G. F. The Prediction of Henry's Law Constant: A QSPR from Fundamental Considerations. In Quantitative Structure-Activity Relationships in Environmental Science VII; Chen, F.; Schuurmann, G., Eds.; SETAC Press: Pensacola, FL, 1997; pp 135-142.
14. English, N. J.; Carroll, D. G. Prediction of Henry's Law Constants by a Quantitative Structure-Property Relationship and Neural Networks J. Chem. Inf. Comput. Sci. 2001, 41 (3-6) 1150-1161
15. Yao, X.; Liu, M.; Zhang, X.; Hu, Z.; Fan, B. Radial basis function network-based quantitative structure-property relationship for the prediction of Henry's law constant Anal. Chim. Acta 2002, 462 (1) 101-117
16. Bernazzani, L.; Duce, C.; Micheli, A.; Mollica, V.; Tiné, M. R. Quantitative Structure-Property Relationship (QSPR) Prediction of Solvation Gibbs Energy of Bifunctional Compounds by Recursive Neural Networks J. Chem. Eng. Data 2010, 55 (12) 5425-5428
17. Bernazzani, L.; Duce, C.; Micheli, A.; Mollica, V.; Sperduti, A.; Starita, A.; Tine, M. R. Predicting physical-chemical properties of compounds from molecular structures by recursive neural networks J. Chem. Inf. Model. 2006, 46 (5) 2030-42
18. Lin, S. T.; Sandler, S. I. Henry's law constant of organic compounds in water from a group contribution model with multipole corrections Chem. Eng. Sci. 2002, 57, 2727-2733
19. Yaffe, D.; Cohen, Y.; Espinosa, G.; Arenas, A.; Giralt, F. A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's Law constant of organic compounds J. Chem. Inf. Comput. Sci. 2003, 43 (1) 85-112
20. Modarresi, H.; Modarress, H.; Dearden, J. C. QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach Chemosphere 2007, 66 (11) 2067-2076
21. Gharagheizi, F.; Abbasi, R.; Tirandazi, B. Prediction of Henry's law constant of organic compounds in water from a new group-contribution-based model Ind. Eng. Chem. Res. 2010, 49 (20) 10149-10152
22. Yaws, C. L. Yaws' Handbook of Thermodynamic and Physical Properties of Chemical Compounds; Knovel: Norwich, NY, 2003.
23. HyperChem Release 7.5 for Windows; Hypercube, Inc.: Gainesville, FL, 2002.
24. Talete srl, Dragon for Windows (Software for Molecular Descriptor Calculation), version 5.5, 2007.
25. Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection J. Chemom. 1992, 6, 267-281
26. Todeschini, R.; Consonni, V., Eds. Molecular Descriptors for Chemoinfomatics: Volume I: Alphabetical Listing, Volume II: Appendices, References; Methods and Principles in Medicinal Chemistry Series; Wiley: New York, 2009; Vol. 41.
27. Todeschini, R.; Consonni, V.; Mauri, A.; Pavan, M. Detecting "bad" regression models: Multicriteria fitness functions in regression analysis Anal. Chim. Acta 2004, 515 (1) 199-208
28. Gharagheizi, F.; Sattari, M. Prediction of triple-point temperature of pure components using their chemical structures Ind. Eng. Chem. Res. 2010, 49 (2) 929-932
29. Gharagheizi, F.; Sattari, M. Prediction of the θ(UCST) of polymer solutions: A quantitative structure-property relationship study Ind. Eng. Chem. Res. 2009, 48 (19) 9054-9060
30. Gharagheizi, F. Chemical structure-based model for estimation of the upper flammability limit of pure compounds Energy Fuels 2010, 24 (7) 3867-3871
31. Gharagheizi, F. A QSPR model for estimation of lower flammability limit temperature of pure compounds based on molecular structure J. Hazard. Mater. 2009, 169 (1-3) 217-220
32. Gharagheizi, F. Prediction of upper flammability limit percent of pure compounds from their molecular structures J. Hazard. Mater. 2009, 167 (1-3) 507-510
33. Gharagheizi, F.; Mirkhani, S. A. Predictive Quantitative Structure-Property Relationship Model for the Estimation of Ionic Liquid Viscosity Ind. Eng. Chem. Res. 2012, 51 (5) 2470-2477
34. Gharagheizi, F.; Eslamimanesh, A.; Sattari, M.; Mohammadi, A. H.; Richon, D. Corresponding States Method for Determination of the Viscosity of Gases at Atmospheric Pressure Ind. Eng. Chem. Res. 2012, 51 (7) 3179-3185
35. Gharagheizi, F.; Eslamimanesh, A.; Sattari, M.; Mohammadi, A. H.; Richon, D. Corresponding States Method for Evaluation of the Solubility Parameter of Chemical Compounds Ind. Eng. Chem. Res. 2012, 51 (9) 3826-3831
36. Gharagheizi, F. Determination of Diffusion Coefficient of Organic Compounds in Water Using a Simple Molecular-Based Method Ind. Eng. Chem. Res. 2012, 51 (6) 2797-2803
37. Gharagheizi, F. QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN Comput. Mater. Sci. 2007, 40 (1) 159-167