QSAR prediction of physicochemical properties of esters

Fresenius Environmental Bulletin

Volumn 13, Issue 11 B, 2004, Pages 1258-1262

  Gramatica, Paola ^a   Battaini, Francesca ^a   Papa, Ester ^a  

^a UNIVERSITY OF INSUBRIA   (Italy)

Author keywords

Esters; Physico chemical properties; QSAR; Theoretical molecular descriptors

Indexed keywords

CHEMICAL POLLUTANT; ENVIRONMENTAL FATE; PHYSICOCHEMICAL PROPERTY;

EID: 11244302443     PISSN: 10184619     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper

References (27)

1. Gramatica, P. (2001) QSAR approach to the evaluation of chemicals. Fine Chemicals and Intermediates technologies (Chemistry Today), 18-24.
2. Sabljic, A. and Piver, W.T. (1992) Quantitative modelling of environmental fate and impact of commercial chemicals. EnvironmentalToxicology and Chemistry 11, 961-972.
3. White Paper: http://europa.eu.int/comm/envirorimental/chemicals/ whitepaper.htm.
4. Thomsen, M., Rasmussen, A.G. and Carlsen, L. (1999) SAR/QSAR approaches to solubility, partitioning and sorption of phthalates. Chemospere 38, 2613-2624.
5. Sabljic, A. (1991) Chemical topology and ecotoxicology. The Science of the Total Environment 109/110, 197-220.
6. Nirmalakhandan, N.N. and Speece, R.E. (1998) Prediction of aqueous solubility of organic chemicals based on molecular structure. Environ. Sci. Technol. 22, 328-338.
7. Syracuse Research Corporation, http://esc.syrres.com.
8. European Commission - Joint Research Centre (2000) IU-CLID CD-ROM.
9. Todeschini, R., Consonni, V. and Pavan, M. (2003) DRAGON-Software for the calculation of molecular descriptors. Ver. 4.0 for Windows.
10. Hyperchem (2002) Rel.7.03 for Windows, Autodesk, Inc., Sausalito. CA, USA.
11. Todeschini, R. and Gramatica, P. (1997) The WHIM theory: new 3D molecular descriptors for QSAR in environmental modelling. SAR and QSAR in Environmental Research 7, 89-115.
12. Todeschini, R. and Gramatica, P. (1997b) 3D Modelling and prediction by WHIM descriptors. Part 6. Application of WHIM descriptors in QSAR studies. Quantitative structure-Activity relationships 16, 120-125.
13. Consonni, V., Todeschini, R. and Pavan, M. (2002) Structure/Response Correlation and Similarity/Diversity Analysis by GETAWAY Descriptors. Part 1. Theory of the Novel 3D Molecular Descriptors. Journal of Chemical Information and Computer Science 42, 693-705.
14. Consonni, V., Todeschini, R., Pavan, M. and Gramatica, P. (2002) Structure/ Response Correlations and Similarity/ Diversity Analysis by GETAWAY descriptors. Part 2. Application of the novel 3D-molecular descriptors to QSAR/QSPR studies. J. Chem. Inf. Comput. Sci, 42, 693-705.
15. Todeschini, R. and Consonni, V. (2000) Handbook of Molecular Descriptors. Wiley-VCH, Wemheim, Germany, p.667.
16. Todeschini, R., Consonni, V. and Pavan, M. (2002) MOBY DIGS-Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm, rel. 1.2 for Windows, Talete sr1, Milan (Italy).
17. Leardi, R., Boggia, R. and Terrile, M. (1992) Genetic algorithms as a strategy for feature selection. Journal of Chemometrics 6, 267-281.
18. Todeschini, R., Maiocchi, A. and Consonni, V. (1999) The K correlation index: theory development and its application in chemometrics. Chemometrics and Intelligent Laboratory System 46, 13-29.
19. Todeschini, R. and Mauri, A. (2002) DOLPHIN-Software for optimal distance-based experimental design. Ver. 2.0 for Windows, Talete sr1, Milan, Italy.
20. Shi, L.M., Fang, H., Tong, W., Wu, J., Perkins, R., Blair, R.M., Branham, W.S., Dial, S.L., Moland, C.L. and Sheehan, D.M. (2001) QSAR models using a large diverse set of estrogens. Journal of Chemical Information and Computer Science 41, 186-195.
21. SCAN - Software for Chemometric Analysis (1995) Rel. 1.1 for Windows, Minitab, USA.
22. Atkinson, A.C. (1985) Plots, Transformations and Regression. Clarendon Press, Oxford (UK) p.282.
23. Shao, J. (1993) Linear Model Selection by Cross-Validation. J. Am. Stat. Assoc. 88, 486-494.
24. 2!. J. Mol. Graph and Mod. 20, 269-276.
25. Wold, S. and Eriksson, L. (1995) Chemometric Methods in Molecular Design. VCH, Germany, p. 309-318.
26. Marengo, E. and Todeschini, R. (1992) A new algorithm for optimal distance - based experimental design. Chemometrics and Intelligent Laboratory System 16, 37-44.
27. EPI Suite (2001) Ver.3.10, Environmental Protection Agency (http://www.epa.gov).