Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds

Analytica Chimica Acta

Volumn 621, Issue 2, 2008, Pages 155-162

  Jonsson S ^a   Eriksson, L A ^a   van Bavel, B ^a  

^a ÖREBRO UNIVERSITY   (Sweden)

Author keywords

GC retention times; Multivariate characterisation; Nitroaromatic compounds; Partial least squares projection to latent structures; Principal component analysis; Quantitative structure property relationships

Indexed keywords

AMINES; AROMATIC COMPOUNDS; CARBOXYLIC ACIDS; CHLORINE; CURVE FITTING; DENSITY FUNCTIONAL THEORY; EXTRACTION; FUNCTIONAL GROUPS; GAS CHROMATOGRAPHY; ISOMERS; LEAST SQUARES APPROXIMATIONS; MELTING POINT; MIXTURES; MOLECULAR ORBITALS; MOLECULES; ORGANIC COMPOUNDS; POINT GROUPS; PRESSURE; PRINCIPAL COMPONENT ANALYSIS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; SILANES; SILICONES; SOLVENT EXTRACTION; STRUCTURAL PROPERTIES; SULFUR COMPOUNDS; THERMOCHEMISTRY; VAPOR PRESSURE; VARIATIONAL TECHNIQUES;

(001) PARAMETER; (5Z) ISOMERS; AMINE GROUPS; CHARACTERISATION; DATA SETS; DENSITY-FUNCTIONAL (DF); DESCRIPTORS; ELSEVIER (CO); ENVIRONMENTAL PARAMETERS; HEADSPACE (HS); HENRY'S LAW CONSTANTS; HIGHEST-OCCUPIED MOLECULAR ORBITAL (HOMO); HYDROXYL GROUPS; LATENT STRUCTURES; MOLECULAR DESCRIPTORS; MULTI-DIMENSIONAL SPACES; NITRO-AROMATICS; NITROAROMATIC COMPOUNDS; NITROBENZOIC ACID (NBA); NITROESTERS; NITROTOLUENES; PARTIAL LEAST SQUARES (PLS 1); PRACTICAL USE; PREDICTIVE CAPACITY; PRINCIPAL COMPONENTS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP (QSPR); QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) MODELS; RELATED COMPOUNDS; RETENTION TIME (RT); RETENTION TIMES; SEMI-EMPIRICAL; SOLID-PHASE MICRO EXTRACTION (SPME); VAPOUR PRESSURES; WATER PHASE;

TELLURIUM COMPOUNDS;

AROMATIC NITRO COMPOUND; NITROBENZENE DERIVATIVE; NITROBENZOIC ACID DERIVATIVE; NITROESTER DERIVATIVE; NITROTOLUENE DERIVATIVE;

ARTICLE; GAS CHROMATOGRAPHY; MOLECULAR WEIGHT; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; SOLID PHASE MICROEXTRACTION;

GAS CHROMATOGRAPHY-MASS SPECTROMETRY; MODELS, CHEMICAL; MULTIVARIATE ANALYSIS; NITROGEN COMPOUNDS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLID PHASE MICROEXTRACTION;

EID: 45449111512     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.aca.2008.05.037     Document Type: Article

References (49)

1. Rickert D.E. Toxicity of Nitroaromatic Compounds (1985), Hemisphere Publishing, Washington
2. Harju M., Andersson P.L., Haglund P., and Tysklind M. Chemosphere 47 (2002) 375
3. Kitti A., Harju M., Tysklind M., and van Bavel B. Chemosphere 50 (2003) 627
4. Öberg T. Internet J. Chem. 4 (2001) 11
5. Andersson P., Haglund P., Rappe C., and Tysklind M. J. Chemometr. 10 (1996) 171
6. Öberg T. Environ. Sci. Pollut. Res. 9 (2002) 405
7. Kubinyi H. QSAR: Hansch Analysis and Related Approaches (1993), VCH, Weinheim
8. Karelson M., and Perkson A. Comput. Chem. 23 (1999) 49
9. Arupjyoti S., and Iragavarapu S. Comput. Chem. 22 (1998) 515
10. Ribeiro F.A.D., and Ferreira M.M.C. Mol. Struct.-Theochem. 663 (2003) 109
11. Krop H.B., van Velzen J.M., Parsons J.J.R., and Goves H.A.J. Chemosphere 34 (1997) 107
12. Ferreira M.M.C. Chemosphere 44 (2001) 125
13. Xu Q.S., Massart D.L., Liang Y.Z., and Fang K.T. J. Chromatogr. A 998 (2003) 155
14. Katritzky A.R., Chen K., Maran U., and Carlson D.A. Anal. Chem. 72 (2000) 101
15. Du Y.P., Liang Y.Z., and Yun D. J. Chem. Inform. Comput. Sci. 42 (2002) 1283
16. Heberger K. Chromatographia 29 (1990) 375
17. Sutter J.M., Peterson T.A., and Jurs P.C. Anal. Chim. Acta 342 (1997) 113
18. Zhang R.S., Yan A.X., Liu M.C., Liu H., and Hu Z.D. Chemometr. Intell. Lab. 45 (1999) 113
19. Yan A.X., Jiao G.M., Hu Z.D., and Fan B.T. Comput. Chem. 24 (2000) 171
20. Liu S.S., Yin C.S., Cai S.X., and Li Z.L. Chemometr. Intell. Lab. 61 (2002) 3
21. Mecozzi M., Acquistucci R., and Amici M. Chromatographia 57 (2003) S213
22. Hu R.J., Liu H.X., Zhang R.S., Xue C.X., Yao X.J., Liu M.C., Hu Z.D., and Fan B.T. Talanta 68 (2005) 31
23. Olivero J., and Kannan K. J. Chromatogr. A 849 (1999) 621
24. Kortvelyesi T., Gorgenyi M., and Heberger K. Anal. Chim. Acta 428 (2001) 73
25. Fatemi M.H. J. Chromatogr. A 955 (2002) 273
26. Ren B. Chemometr. Intell. Lab. 66 (2003) 29
27. Junkes B.D., Amboni R.D., Yunes R.A., and Heinzen V.E.F. Anal. Chim. Acta 477 (2003) 29
28. Jalali-Heravi M., and Fatemi M.H. J. Chromatogr. A 915 (2001) 177
29. Lucic B., Trinajstic N., Slid S., Karelson M., and Katritzky A.R. J. Chem. Inform. Comput. Sci. 39 (1999) 610
30. Pompe M., and Novic M. J. Chem. Inform. Comput. Sci. 39 (1999) 59
31. Jalali-Heravi M., and Garkani-Nejad Z. J. Chromatogr. A 945 (2002) 173
32. Pawliszyn J. Solid Phase Microextraction: Theory and Practice (1998), Wiley-VCH, New York
33. Gustavsson L., Hollert H., Jonsson S., van Bavel B., and Engwall M. Environ. Sci. Pollut. Res. 14 (2007) 202
34. CambridgeSoft Corporation, Cambridge, UK.
35. Syracuse Research Corporation, Syracuse, NY, USA.
36. HyperCube, Inc., Gainesville, FL, USA.
37. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Chem. Soc. 107 (1985) 3902
38. HyperChem (TM). Release 5, Computational Chemistry Manual (1996), Hypercube, Inc., 1115 NW 4th Street, Gainesville, FL 32601, USA
39. Becke A. J. Chem. Phys. 98 (1993) 5648
40. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
41. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623-11627
42. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03 Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
43. Wold S., Trygg J., Berglund A., and Antti H. Chemometr. Intell. Lab. 58 (2001) 13
44. Box G.E.P., Hunter W.G., and Hunter J.S. Statistics for Experimenters: An Introduction to Design, Data Analysis, and Model Building (1978), John Wiley & Sons, New York, USA
45. Diaz A., Ventura F., and Galceran M.T. Anal. Chim. Acta 589 (2007) 133
46. Dewulf J., Van Langenhove H., and Everaert P. J. Chromatogr. A 830 (1999) 353
47. Liu Z., and Wene M.J. J. Chromatogr. Sci. 38 (2000) 377
48. Omur-Ozbek P., and Dietrich A.M. Environ. Sci. Technol. 39 (2005) 3957
49. Schmidt T.C., Steinbach K., von Low E., and Stork G. Chemosphere 37 (1998) 1079