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Ineris - Institut national de l’environnement industriel et des risques (France)
Liverpool John Moores University (England), Chemoinformatics Research Group
Open Notebook Science
University of Gdansk (Poland), Faculty of Chemistry, Laboratory of Environmental Chemometrics
University of Insubria (Italy), QSAR Research Unit in Environmental Chemistry and Ecotoxicology
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology
Vilnius University (Lithuania), Institute of Biotechnology
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EnvironFate
Regression
QMRF
Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.
Iiris Kahn
(
2016-09-05
)
EnvironFate
Classification
Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.
Geven Piir, Sulev Sild, Uko Maran
(
2014-07-30
)
EnvironFate
Regression
Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.
Geven Piir
(
2017-03-17
)
EcoTox
Regression
Jaworska, J.S.; Hunter, R.S.; Schultz, T.W. Quantitative Structure-Toxicity Relationships and Volume Fraction Analyses for Selected Esters. Arch. Environ. Contam. Toxicol. 1995, 29, 1, 86–93.
Villu Ruusmann
(
2012-05-23
)
HumanHealth
Regression
Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
Alfonso T. Garcia-Sosa
(
2015-04-28
)
Toxicokinetics
Regression
Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.
Mare Oja, Uko Maran
(
2016-09-14
)
Regression
Schultz, T.W. Structure-Toxicity Relationships for Benzenes Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 1999, 12, 12, 1262–1267.
Villu Ruusmann
(
2012-05-23
)
Regression
Schultz, T.W.; Riggin, G.W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 1, 47–54.
Villu Ruusmann
(
2012-05-23
)
Regression
Schultz, T.W.; Wyatt, N.L.; Lin, D.T. Structure-toxicity relationships for nonpolar narcotics: A comparison of data from the tetrahymena, photobacterium and pimephales systems. Bull. Environ. Contam. Toxicol. 1990, 44, 1, 67–72.
Villu Ruusmann
(
2012-05-23
)
Regression
Schultz, T.W.; Bearden, A.P. Structure-Toxicity Relationships for Selected Naphthoquinones to Tetrahymena pyriformis. Bull. Environ. Contam. Toxicol. 1998, 61, 3, 405–410.
Villu Ruusmann
(
2012-05-23
)
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