Quantitative structure activity relationship (QSAR) of chlorine effects on ELUMO of disinfection by-product: Chlorinated alkanes

Chemosphere

Volumn 78, Issue 7, 2010, Pages 914-921

  Tang, Walter Z ^a   Wang, Fang ^a  

^a The Department of Electrical and Computer Engineering   (United States)

Author keywords

Chlorinated alkane; Molecular properties; QSAR

Indexed keywords

CHLORINE; CHLORINE COMPOUNDS; DISINFECTION; DYES; MOLECULAR GRAPHICS; MOLECULAR ORBITALS; PARAFFINS; POTABLE WATER; REGRESSION ANALYSIS; STRUCTURES (BUILT OBJECTS); UNCERTAINTY ANALYSIS;

CHLORINATED DRINKING WATERS; CROSS-VALIDATION TECHNIQUE; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR PROPERTIES; MULTIVARIATE REGRESSION METHOD; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

COMPUTATIONAL CHEMISTRY;

ALKANE DERIVATIVE; CHLORINATED ALKANE; CHLORINE; UNCLASSIFIED DRUG;

ALKANE; BOOTSTRAPPING; CHLORINATED HYDROCARBON; CHLORINE; DISINFECTION; ESTIMATION METHOD; MODEL VALIDATION; MOLECULAR ANALYSIS; MULTIVARIATE ANALYSIS; NUMERICAL MODEL; REGRESSION ANALYSIS; UNCERTAINTY ANALYSIS;

ARTICLE; BOOTSTRAPPING; DISINFECTION; ENERGY OF THE HIGHEST UNOCCUPIED MOLECULAR ORBITAL; ENERGY OF THE LOWEST UNOCCUPIED MOLECULAR ORBITAL; LINEAR REGRESSION ANALYSIS; MOLECULAR DYNAMICS; MULTIPLE LINEAR REGRESSION ANALYSIS; PRINCIPAL COMPONENT ANALYSIS; PRINCIPAL COMPONENT REGRESSION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS; UNCERTAINTY; VALIDATION PROCESS;

EID: 74449091579     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2009.10.019     Document Type: Article

References (12)

1. Baumann K., Albert H., and Korff M.V. A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations. J. Chemometr. 16 (2002) 339-350
2. Breiman L., and Spector P. Submodel selection and evaluation in regression: the X-random case. Int. Stat. Rev. 60 (1992) 291-319
3. Eriksson L., Johansson E., Muller M., and Wold S. On the selection of the training set in environmental QSAR analysis when compounds are clustered. J. Chemometr. 14 (2000) 599-616
4. Eriksson L., Jaworska J., and Worth A.P. Methods for reliability and uncertainity assessment and for applicability evaluations of classification-and regression-based QSARs. Environ. Health Perspect. 111 10 (2003)
5. Feng C.X.J., Yu Z.G.S., Emanuel J.T., Li P.G., Shao X.Y., and Wang Z.H. Threefold verse fivefold cross-validation an individual versus average data in predictive regression modeling of machining experimental data. Int. J. Comput. Integr. Manuf. 21 6 (2008) 702-714
6. Henk J.M.V., Eriksson L., and Sjostrom M. Modeling the toxicity of organophosphates: a comparison of the multiple linear regression and PLS regression methods. Quant. Struct.-Act. Relat. 13 (1994) 133-143
7. Jackson J.E. A User's Guide to Principal Components (1991), John Wiley & Sons, Inc., New York
8. Martens H., and Naes T. Multivariate Calibration (1989), Wiley, Chichester
9. Padmanabhan J., Parthasarathi R., Subramanian V., and Chattaraj R.K. QSAR models for polychlorinated biphenyls: n-octanol/water partition coefficient. Bioorg. Med. Chem. 14 (2006) 1021-1028
10. Verhaar H.J.M., Eriksson L., and Sjostrom M. Modeling the toxicity of organophosphates-A comparison of the multiple linear-regression and PLS regression methods quantitative structure-activity relationships. Quant. Struct.-Act. Relat. 13 (1994) 133-143
11. Wang Z.Y., Zhai Z.C., and Wang L.S. Quantitative structure-activity relationship of toxicity of alkyl (1-phenylsulfonyl) cycloalkane-carboxylateds using MLSER model and Ab initio. QSAR Comb. Sci. (2005) 24
12. Zhang P. Model selection via multifold cross-validation. Annu. Stat. 21 (1993) 299-311