Browsing JRC QSAR Model Database models and data by Author "Gramatica, P."

Showing items 1-7 of 7

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.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Published: Iiris Kahn (2016-08-22)

Abstract: QSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares method and Genetic Algorithm for variable selection. This program is mainly focused on the external validation of QSAR models. Various tools for explorative analysis of ...

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
Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

Published: Iiris Kahn (2014-02-27)

Abstract: An inspection of an already developed QSAR model is necessary to verify the reproducibility of the model itself, and its present applicability to new chemicals, if a version of calculation software for theoretical molecular descriptors is updated. A QSAR model for bioconcentration in fish, published by the authors and based on 5 molecular descriptors of different ...

EnvironFate Regression QMRF
Gramatica, P.; Papa, E. Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure. Environ. Sci. Technol. 2007, 41, 8, 2833–2839.

Published: Iiris Kahn (2014-04-07)

Abstract: Persistence in the environment is an important criterion in prioritizing hazardous chemicals and in identifying new persistent organic pollutants (POPs). Degradation half-life in various compartments is among the more commonly used criteria for studying environmental persistence, but the limited availability of experimental data or reliable estimates is a ...

Regression QMRF
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)

Abstract: The use of Quantitative Structure?Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new ...

EcoTox 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.

Published: Iiris Kahn (2016-09-05)

Abstract: The crucial importance of the three central OECD principles for quantitative structure-activity relationship (QSAR) model validation is highlighted in a case study of tropospheric degradation of volatile organic compounds (VOCs) by OH, applied to two CADASTER chemical classes (PBDEs and (benzo-)triazoles). The application of any QSAR model to chemicals without ...

EnvironFate Regression QMRF

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Browsing JRC QSAR Model Database models and data by Author "Gramatica, P."

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