To address accuracy and precision using methods from analytical chemistry and computational physics

Environmental Monitoring and Assessment

Volumn 151, Issue 1-4, 2009, Pages 59-75

  Kozmutza, Cornelia ^a   Picó, Yolanda ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

Analytical chemistry; Computational physics; Molecular interactions; Pesticides

Indexed keywords

ACCURACY AND PRECISION; ANALYTICAL CHEMISTRY; COMPLEX STRUCTURES; COMPUTATIONAL PHYSICS; EXPERIMENTAL MEASUREMENTS; IMIDACLOPRID; LIQUID CHROMATOGRAPHY-MASS SPECTROMETRIES; MULLIKEN POPULATION ANALYSIS; TOTAL ENERGIES; VARIOUS CONFIGURATIONS;

ACTIVE NETWORKS; CHROMATOGRAPHIC ANALYSIS; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; INSECTICIDES; MASS SPECTROMETRY; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE;

AGRICULTURAL CHEMICALS;

ACCURACY ASSESSMENT; EXPERIMENTAL STUDY; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; MOLECULAR ANALYSIS; ORCHARD; PESTICIDE; PRECISION;

ANIMALS; CHEMISTRY TECHNIQUES, ANALYTICAL; CHROMATOGRAPHY, LIQUID; CITRULLUS; CITRUS; ENVIRONMENTAL MONITORING; FEMALE; FOOD CONTAMINATION; HUMANS; IMIDAZOLES; INSECTICIDES; MALE; MASS SPECTROMETRY; MODELS, THEORETICAL; MOLECULAR STRUCTURE; NITRO COMPOUNDS; PESTICIDE RESIDUES; PHYSICS; PRUNUS; SENSITIVITY AND SPECIFICITY; SPAIN;

COMUNIDAD VALENCIA; EURASIA; EUROPE; SOUTHERN EUROPE; SPAIN;

EID: 62149085167     PISSN: 01676369     EISSN: 15732959     Source Type: Journal    
DOI: 10.1007/s10661-008-0249-y     Document Type: Article

References (35)

1. Aguera, A., Lopez, S., Fernandez-Alba, A. R., Contreras, M., Crespo, J., & Piedra, L. (2004). One-year routine application of a new method based on liquid chromatography-tandem mass spectrometry to the analysis of 16 multiclass pesticides in vegetable samples. Journal of Chromatography A, 1045, 125-135.
2. Ahmed, F. E. (2001). Analyses of pesticides and their metabolites in foods and drinks. Trends in Analytical Chemistry, 20, 649-661.
3. Bandyopadhyay, P., Gordon, M. S., Mennucci, B., & Tomasi, J. (2002). An integrated effective fragment-polarizable continuum approach to salvation: Theory and application to glycine. Journal of Chemical Physics, 116, 5023-5032.
4. Bashford, D., & Case, D. A. (2000). Generalized born models of macromolecular salvation effects. Annual Review Physical Chemistry, 51, 129-152.
5. Bayer, A. G. (2001). Expert overview - Bayer with reference to C. Cox, Insecticide Factsheet - Imidacloprid, Northwest Coalition for Alternatives to Pesticides (NCAP). Journal of Pesticide Reform, 21/1, 15-21.
6. Blasco, C., Fernández, M., Picó, Y., Font, G., & Mañes, J. (2002a). Simultaneous determination of imidacloprid, carbendazim, methiocarb and hexythiazox in peaches and nectarines by liquid chromatography-mass spectrometry. Analytica Chimica Acta, 461, 109-116.
7. Blasco, C., Font, G., & Picó, Y. (2002b). Comparison of microextraction procedures to determine pesticides in oranges by liquid chromatography-mass spectrometry. Journal of Chromatography A, 970, 201-212.
8. Blasco, C., Font, G., & Pico, Y. (2004). Multiple-stage mass spectrometric analysis of six pesticides in oranges by liquid chromatography-atmospheric pressure chemical ionization-ion trap mass spectrometry. Journal of Chromatography A, 1043, 231-238.
9. Boys, S. F., & Bernardi, F. (1970). The calculation of small molecular interactions by the differences of separate total energies. Molecular Physics, 9, 553-566.
10. Chaudhari, A., Sahu, P. K., & Lee, S-L. (2004). Many-body interaction in glycine-(water) 3 complex using density functional theory method. Journal of Chemical Physics, 120, 170-174.
11. Cox, C. (2001). Insecticide Factsheet - Imidacloprid. Journal of Pesticide Reform, 21/1, 15-21.
12. Cybulski, S. M., & Seversen, C. E. (2005). Critical examination of the supermolecule density functional theory calculations of intermolecular interactions. Journal of Chemical Physics, 122, 014117 (9 pages).
13. Dill, K. A., Truskett, T. M., Vlachy, V., & Hribar-Lee, B. (2005). Modeling water, the hydrophobic effect, and ion solvation. Annual Review Biophysical Biomolecular Structure, 34, 173-199.
14. - in water. Journal of Physical Chemistry A, 105, 3300-3310.
15. Fernández-Alba, A. R., Tejedor, A., Agüera, A., Contreras, M., & Garrido, J. (2000). Determination of imidacloprid and benzimidazole residues in fruits and vegetables by liquid chromatography-mass spectrometry after ethyl acetate multiresidue extraction. The Journal of AOAC International, 83, 748-755.
16. Hogendoorn, E., & van Zoonen, P. (2000). Recent and future development of liquid chromatography in pesticide trace analysis. Journal of Chromatography A, 892, 435-453.
17. Ikeda, A., Yokogawa, D., Sato, H., & Sakaki, S. (2006). Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals. Chemical Physics Letters, 424, 449-452.
18. Klein, J., & Alder, L. (2003). Applicability of gradient liquid chromatography with tandem mass spectrometry to the simultaneous screening for about 100 pesticides in crops. The Journal of AOAC International, 86, 1015-1037.
19. Kozmutza, C., & Tfirst, E. (1998). A study of weakly interacting systems in localized representation, including the many-body effect. Advances in Quantum Chemistry, 31, 231-250.
20. Kozmutza, C., & Tfirst, E. (2002). Ab initio program for treatment of related systems. The character of the hydrogen bond. In Recent research developments in quantum chemistry (Vol. 3, pp. 169-209). Trivandrum, India: Transworld Research Network.
21. Mañes, J., Font, G., & Pico, Y. (1993). Evaluation of a solid-phase extraction system for determining pesticide-residues in milk. Journal of Chromatography, 642, 195-204.
22. Mrázek, J., & Burda, J. V. (2006). Can the pH value of water solutions be estimated by quantum chemical calculations of small water clusters? Journal of Chemical Physics, 125, 194518 (14 pages).
23. Nuñez, O., Moyano, E., & Galceran, M. T. (2005). LC-MS/MS analysis of organic toxics in food. Trends in Analytical Chemistry, 24, 783-789.
24. Ozaki, T., & Kirio, H. (2004). Variationally optimized basis orbitals for biological molecules. Journal of Chemical Physics, 121, 10879-10888.
25. Pico, Y., Blasco, C., & Font, G. (2004). Environmental and food applications of LC-tandem mass spectrometry in pesticide-residue analysis: An overview. Mass Spectrometry Review, 23, 45-85.
26. Picó, Y., Font, G., Moltó, J. C., & Mañes, J. (2000). Pesticide residue determination in fruit and vegetables by liquid chromatography-mass spectrometry. Journal of Chromatography A, 882, 153-173.
27. Pous, X., Ruiz, M. J., Picó, Y., & Font, G. (2001). Determination of imidacloprid, metalaxyl, myclobutanil, profam and thiabendazole in fruit and vegetables by liquid chromatography-atmospheric pressure chemical ionization-mass spectrometry. Fresenius Journal of Analytical Chemistry, 371, 182-189.
28. Renwick, A. G., Flynn, A., Fletcher, R. J., Müller, D. J. G., Tuijtelaars, S., & Verhagen, H. (2004). Risk-benefit analysis of micronutrients. Food and Chemical Toxicology, 42, 1903-1922.
29. Scheringen, M., Böschen, S., & Hungerbühler, K. (2006). Will we know more ore less about chemical risks under REACH? CHIMIA International Journal for Chemistry, 8, 699-706.
30. Tomizawa, M., Zhang, N., Durkin, K. A., Olmstead, M. M., & Casida, J. E. (2003). The neonicotinoid electronegative pharmacophore plays the crucial role in the high affinity and selectivity for the Drosophila nicotinic receptor: An anomaly for the Nicotinoid Cation-π Interaction Model. Biochemistry, 42, 7819-7827.
31. Torres, C. M., Picó, Y., Marin, R., & Mañes, J. (1997). Evaluation of organophosphorus pesticide residues in citrus fruits from the Valencian Community (Spain). Journal of AOAC International, 80, 1122-1128.
32. van Duijneveldt, F. B., van Duijneveldt-van de Rijdt, J. G. C. M., & van Lenthe, J. H. (1994). State of the art in counterpoise theory. Chemical Review, 94, 1873-1885.
33. van Lenthe, J. H., van Duijneveldt-van de Rijdt, J. G. C. M., & van Duijneveldt, F. B. (1987). Weakly bonded systems. In K. Lawley (Ed.) Ab initio methods in quantum chemistry, part II, Advances in Chemical Physics, 69, 521-566.
34. Zaghi, C., Cecchetti, G., Fontana, J., & Conti, M. E. (2005). Science and precaution in the risk analysis of chemicals. International Journal of Risk Assessment and Management, 15, 271-285.
35. Zhanpeisov, N. U., & Leszenczynski, J. (1998). Specific solvation effects on structures and properties of isocytosine-cytosine complexes: a theoretical ab initio study. Journal of Physical Chemistry B, 102, 9109-9118.