A topological substructural molecular design to predict soil sorption coefficients for pesticides

Molecular Diversity

Volumn 10, Issue 2, 2006, Pages 109-118

  González, Maykel Pérez ^a,b   Helguera, Aliuska Morales ^b   Collado, Isidro G ^c  

^a Service Unit   (Cuba)

^b CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^c UNIVERSITY OF CÁDIZ   (Spain)

Author keywords

Pesticide; QSAR; Soil sorption coefficient; Topological indices; TOPS MODE

Indexed keywords

PESTICIDE;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONSTANTS AND COEFFICIENTS; DATA ANALYSIS; DETOXIFICATION; DIPOLE; ENVIRONMENTAL FACTOR; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHYSICAL CHEMISTRY; POLARIZATION; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RISK ASSESSMENT; SOIL; STANDARD; VARIANCE;

ADSORPTION; COMPUTER SIMULATION; MODELS, CHEMICAL; PESTICIDES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOIL; SOIL POLLUTANTS;

EID: 33746217597     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11030-005-9004-2     Document Type: Article

References (17)

1. Cheng, H., Pesticides in the soil environment: Processes, Impact, and modeling. Editor, Soil Science Society of America, Inc., Madison, Wisconsin. 1990.
2. Briggs, G., Adsorption of pesticides by some Australian soils, Aust. J. Soil Res., 19 (1981) 61-68.
3. oc for persistent organic pollutants: Correlation with molecular connectivity indices. Chemosphere, 2 (2001) 213-221.
4. Gousheng, L. and Jianguo, Y. QSAR analysis of soil sorption coefficients for polar organic chemicals: Substituted anilines and phenols, Water Research, 10 (2005) 2048-2055.
5. oc of non-ionic organic compounds - A review, Chemosphere, 34 (1997) 2525-2551.
6. Estrada, E., Spectral moments of the edge adjacency matrix in molecular graphs. 1. Definition and applications to the prediction of physical properties of alkanes, J. Chem. Inf. Comput. Sci., 36 (1996) 844-849.
7. Estrada, E., Spectral moments of the edge adjacency matrix in molecular graphs. 2. Molecules containing heteroatoms and QSAR applications, J. Chem. Inf. Comput. Sci., 37 (1997) 320-328.
8. González, M.P., González, H.D., Cabrera, M.A. and Molina, R.R., A novel approach to predict a toxicological property of aromatic compounds in the Tetrahymena pyriformis, Bioorg. Med. Chem., 12 (2004) 735-744.
9. Morales, A.H., González, M.P. and Rieumont, J.B., TOPS-MODE approach to predict mutagenicity in dental monomers, Polymer, 45 (2004) 2045-2050.
10. González, M.P., Morales, A.H. and Cabrera, M.A., Quantitative structure activity relationship to predict toxicological properties of benzene derivative compounds, Bioorg. Med. Chem., 13 (2005) 1775-1781.
11. Morales, A.H., Cabrera, M.A., González, M.P., Molina, R.R., and González, H.D., A topological substructural approach applied to the computational prediction of rodent carcinogenicity, Bioorg. Med. Chem., 13 (2005) 2477-2488.
12. Gramatica, P., Corradi, M. and Consonni, V., Modelling of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors, Chemosphere., 41 (2000) 763-772.
13. Gutierrez, Y., Estrada, E., TOPS-MODE (1997) (Topological Sub-Structural Molecular Design) for Windows Version 4.0, Universidad de Santiago de Compostela, Spain.
14. Gutierrez, Y. & Estrada, E., Modes Lab®, 2002, version 1.0 b.
15. van der Waterbeemd, H., Discriminant analysis for activity prediction, In: R. Manhnhold, Krogsgaard-Larsen & H. Timmerman (Eds.) Method and Principles in Medicinal Chemistry, vol 2, Chemometric methods in molecular design Ed: H. Van Waterbeemd, VCH, Weinhiem. 1995, pp 265-282.
16. González, M.P., González, H., Molina, R., Cabrera, M.A. and Ramos, R., TOPS MODE Based QSARs derived from heterogeneous series of compounds. Application to the Design of New Herbicides, J. Chem. Inf. Comput. Sci., 43 (2003) 1192-1199.
17. Ivanciuc, O., Ivanciuc, T. & Balaban, T., Vertex and edge-weighted molecular graphs and derived structural descriptors. In: Devillers, J. & Balaban, A.T. (Eds.) Topological Indices and Related Descriptors. Gordon and Breach Sci. Pub., The Netherlands, pp. 169-220.