Browsing EURL ECVAM – European Union Reference Laboratory for Alternatives to Animal Testing, Joint Research Centre (Italy) by Endpoint "2. Environmental fate parameters 2.6. Partition coefficient. Organic carbon-sorption partition coefficient."

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Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Published: Geven Piir (2016-02-26)

Abstract: A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of ...

PhysChem EnvironFate EcoTox HumanHealth 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)

Abstract: The soil sorption partition coefficient (log Koc) of a heterogeneous set of 643 organic non-ionic compounds, with a range of more than 6 log units, is predicted by a statistically validated QSAR modeling approach. The applied multiple linear regression (ordinary least squares, OLS) is based on a variety of theoretical molecular descriptors selected by the ...

EnvironFate Regression QMRF
Tulp, I.; Tamm, T.; Dobchev, D.; Martin, D.; Karelson, G.; Jänes, J.; Tämm, K.; Härk, E.; Savchenko, D.; Kreegipuu, A.; Karelson, M. QSAR for the soil adsorption coefficient Koc. Q13-26-0009. 2009.

Published: Geven Piir (2020-04-20)

Abstract: This QSAR model corresponds to the QMRF Q13-26-0009 "QSAR for the soil adsorption coefficient Koc" from the JRC QSAR Model Database

EnvironFate Regression QMRF

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Browsing EURL ECVAM – European Union Reference Laboratory for Alternatives to Animal Testing, Joint Research Centre (Italy) by Endpoint "2. Environmental fate parameters 2.6. Partition coefficient. Organic carbon-sorption partition coefficient."

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