General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors
暂无分享,去创建一个
[1] B. M. Gawlik,et al. Alternatives for the determination of the soil adsorption coefficient, Koc, of non-ionicorganic compounds : A review , 1997 .
[2] Henk J. M. Verhaar,et al. QSAR modelling of soil sorption. Improvements and systematics of log KOC vs. log KOW correlations , 1995 .
[3] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[4] H. Muntau,et al. Characterisation of a second generation of European reference soils for sorption studies in the framework of chemical testing — Part I: chemical composition and pedological properties , 1999 .
[5] Erik Johansson,et al. On the selection of the training set in environmental QSAR analysis when compounds are clustered , 2000 .
[6] James R. Mihelcic,et al. Estimating Koc for persistent organic pollutants: limitations of correlations with Kow , 2000 .
[7] H. C. Cabbar. Effects of humidity and soil organic matter on the sorption of chlorinated methanes in synthetic humic-clay complexes. , 1999 .
[8] M. Karelson,et al. QSPR: the correlation and quantitative prediction of chemical and physical properties from structure , 1995 .
[9] S. Karickhoff,et al. Semi-empirical estimation of sorption of hydrophobic pollutants on natural sediments and soils , 1981 .
[10] Aleksandar Sabljic,et al. On the prediction of soil sorption coefficients of organic pollutants from molecular structure: application of molecular topology model. , 1987, Environmental science & technology.
[11] M. Karelson,et al. Quantum-Chemical Descriptors in QSAR/QSPR Studies. , 1996, Chemical reviews.
[12] Z. Gerstl. Estimation of organic chemical sorption by soils , 1990 .
[13] B. Teppen,et al. Potential contributions of smectite clays and organic matter to pesticide retention in soils. , 2001, Journal of agricultural and food chemistry.
[14] Robert D Clark,et al. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.
[15] Johann Gasteiger,et al. Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method , 1984 .
[16] Alessandro Giuliani,et al. On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches , 1999, J. Chem. Inf. Comput. Sci..
[17] R Todeschini,et al. Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. , 2001, Chemosphere.
[18] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[19] P. Gramatica,et al. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. , 2000, Chemosphere.
[20] S. Wold. Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models , 1978 .
[21] Martin Müller. Quantum chemical modelling of soil sorption coefficients: Multiple linear regression models☆ , 1997 .
[22] R. Schwarzenbach,et al. Linear free energy relationships used to evaluate equilibrium partitioning of organic compounds. , 2001, Environmental science & technology.
[23] J. Mihelcic,et al. Reliable QSAR for estimating Koc for persistent organic pollutants: correlation with molecular connectivity indices. , 2001, Chemosphere.
[24] K. Jones,et al. Experimental approaches and analytical techniques for determining organic compound bound residues in soil and sediment. , 2000, Environmental pollution.
[25] Arup K. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics , 1989, J. Chem. Inf. Comput. Sci..
[26] H Muntau,et al. Estimation of soil adsorption coefficients of organic compounds by HPLC screening using the second generation of the European reference soil set. , 2000, Chemosphere.
[27] Svante Wold,et al. Comparison between physicochemical and calculated molecular descriptors † , 2000 .
[28] S. Tao,et al. A Comparison of the Fragment Constant and Molecular Connectivity Indices Models for Normalized Sorption Coefficient Estimation , 2001, Water environment research : a research publication of the Water Environment Federation.
[29] A. Cortés,et al. Organic matter fractions controlling the sorption of atrazine in sandy soils , 1992 .
[30] Robert S. Boethling,et al. Molecular topology/fragment contribution method for predicting soil sorption coefficients , 1992 .
[31] J. Means,et al. Sorption of polynuclear aromatic hydrocarbons by sediments and soils. , 1980, Environmental science & technology.
[32] Roberto Todeschini,et al. MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids , 1997, J. Comput. Aided Mol. Des..