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EURL ECVAM – European Union Reference Laboratory for Alternatives to Animal Testing, Joint Research Centre (Italy)
Ineris - Institut national de l’environnement industriel et des risques (France)
Liverpool John Moores University, Chemoinformatics Research Group (England)
National Institute of Chemistry, Theory Department - Laboratory for Cheminformatics (Slovenia)
Open Notebook Science (USA)
University of Gdansk, Faculty of Chemistry, Laboratory of Environmental Chemometrics (Poland)
University of Insubria, QSAR Research Unit in Environmental Chemistry and Ecotoxicology, (Italy)
University of Tartu, Institute of Chemistry, Molecular Technology (Estonia)
Vilnius University, Institute of Biotechnology (Lithuania)
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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
)
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
)
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.; 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
)
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
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
)
Regression
Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.
Villu Ruusmann
(
2012-05-23
)
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
)
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