On the aggregation state and QSPR models. The solubility of herbicides as a case study

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 3, 2004, Pages 958-963

  Delgado, Eduardo J ^a   Alderete, Joel B ^a   Matamala, Adelio R ^a   Jaña, Gonzalo A ^a  

^a UNIVERSITY OF CONCEPCIÓN   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; MELTING; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLUBILITY; STATISTICAL METHODS;

CAVITY-SIZE EFFECTS; DESCRIPTORS; MATHEMATICAL RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS (QSPR);

HERBICIDES;

HERBICIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

HERBICIDES; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 2942741325     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034274s     Document Type: Article

References (12)

1. Katritzky, A. R.; Karelson, M.; Lobanov, V. S. QSPR as a means of predicting and understanding chemical and physical properties in terms of structure. Pure Appl. Chem. 1997, 69, 245-248.
2. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: the correlation and quantitative prediction of chemical and physical properties from structure. Chem. Soc. Rev. 1995, 24, 279-287.
3. Katritzky, A. R.; Maran, U.; Lobanov, V. S.; Karelson, M. Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. J. Chem. Inf. Comput. Sci. 2000, 40, 1-18.
4. Katritzky, A. R.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. Interpretation of Quantitative structure-property and activity relationships. J. Chem. Inf. Comput. Sci. 2001, 41, 679-685.
5. Katritzky, A. R.; Wang, Y.; Sild, S.; Tamm, T.; Karelson, M. QSPR studies on vapor pressure, aqueous solubility and the prediction of water-air partition coefficients. J. Chem. Inf. Comput. Sci. 1998, 38, 720-725.
6. Mitchell, B. E.; Jurs, P. C. Prediction of aqueous solubility of organic compounds from molecular structure. J. Chem. Inf. Comput. Sci. 1998, 38, 489-496.
7. Gavezzotti, A. Calculation of intermolecular interaction energies by direct numerical integration over electron densities. I. Electrostatic and polarization energies in molecular crystals. J. Phys. Chem. B 2002, 106, 4145-4154.
8. Mackay, D.; Shiu, W. Y.; Ma, K. C. Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals. Volume V. Pesticides Chemicals; Lewis Publishers: Boca Raton, 1997.
9. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. Codessa version 2.0 Reference Manual, 1994.
10. Hyperchem 7.0; Hypercube, Inc.: 1115 NW 4th Street, Gainesville, FL 32601, U.S.A., 2002.
11. AMPAC 5.0; Semichem, 7128 Summit, Shawnee, KS 66216, U.S.A., 1994.
12. Harcourt, R. D. Four-electron three-center bonding: One-electron and concerted two-electron delocalizations into bonding and antibonding molecular orbitals. J. Phys. Chem. A 1999, 703, 4293-4297.