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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)
Simulations Plus, Inc. (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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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.
Published:
Alfonso T. Garcia-Sosa
(
2015-04-28
)
HumanHealth
Regression
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.
Published:
Iiris Kahn
(
2016-09-05
)
EnvironFate
Regression
QMRF
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.
Published:
Geven Piir
(
2017-03-17
)
EnvironFate
Regression
Thakur, A. QSAR study on benzenesulfonamide ionization constant: physicochemical approach using surface tension. ARKIVOC 2005, 2005, 49-58.
Published:
Geven Piir
(
2015-04-01
)
PhysChem
Regression
Richard, A.M.; Hunter, E.S. Quantitative structure-activity relationships for the developmental toxicity of haloacetic acids in mammalian whole embryo culture. Teratology 1996, 53, 352-360.
Published:
Alfonso T. Garcia-Sosa
(
2015-03-17
)
HumanHealth
Regression
Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.
Published:
Iiris Kahn
(
2014-04-08
)
EcoTox
Regression
QMRF
Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Published:
Iiris Kahn
(
2015-01-27
)
EnvironFate
Regression
QMRF
Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.
Published:
Geven Piir, Sulev Sild
(
2017-05-24
)
EnvironFate
Regression
Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.
Published:
Geven Piir
(
2015-04-01
)
PhysChem
Regression
Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.
Published:
Alfonso T. Garcia-Sosa
(
2015-03-29
)
HumanHealth
Regression
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