QSARINS model 2 for log Koc

2.1.Date of QMRF: 19/01/2011 2.2.QMRF author(s) and contact details: [1]Paola Gramatica University of Insubria, Varese +390332421573 paola.gramatica@uninsubria.it http://www.qsar.it/ [2]Stefano Cassani University of Insubria, Varese +390332421439 stefano.cassani@uninsubria.it http://www.qsar.it/ [3]Ester Papa University of Insubria, Varese +390332421573 ester.papa@uninsubria.it http://www.qsar.it/ 2.3.Date of QMRF update(s): 28/01/2015 2.4.QMRF update(s): 2.5.Model developer(s) and contact details: [1]Paola Gramatica University of Insubria, Varese +390332421573 paola.gramatica@uninsubria.it http://www.qsar.it/ [2]Elisa Giani University of Insubria, Varese +390332421573 elisagiani@libero.it http://www.qsar.it/ [3]Ester Papa University of Insubria, Varese +390332421573 ester.papa@uninsubria.it QMRF identifier (JRC Inventory):Q17-26-0057 QMRF Title:QSARINS model 2 for log Koc Printing Date:Dec 11, 2019

[1]  Paola Gramatica,et al.  QSARINS‐chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS , 2014, J. Comput. Chem..

[2]  P. Gramatica,et al.  Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. , 2000, Chemosphere.

[3]  Shu Tao,et al.  Estimation of Organic Carbon Normalized Sorption Coefficient (KOC) for Soils Using the Fragment Constant Method , 1999 .

[4]  Paola Gramatica,et al.  Statistical external validation and consensus modeling: a QSPR case study for Koc prediction. , 2007, Journal of molecular graphics & modelling.

[5]  Roberto Todeschini,et al.  Comments on the Definition of the Q2 Parameter for QSAR Validation , 2009, J. Chem. Inf. Model..

[6]  Henk J. M. Verhaar,et al.  QSAR modelling of soil sorption. Improvements and systematics of log KOC vs. log KOW correlations , 1995 .

[7]  Paola Gramatica,et al.  Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient , 2011, J. Chem. Inf. Model..

[8]  Ralph Kühne,et al.  External Validation and Prediction Employing the Predictive Squared Correlation Coefficient Test Set Activity Mean vs Training Set Activity Mean , 2008, J. Chem. Inf. Model..

[9]  Paola Gramatica,et al.  QSARINS: A new software for the development, analysis, and validation of QSAR MLR models , 2013, J. Comput. Chem..

[10]  Weida Tong,et al.  QSAR Models Using a Large Diverse Set of Estrogens , 2001, J. Chem. Inf. Comput. Sci..

[11]  Jarmo Huuskonen,et al.  Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure , 2003, J. Chem. Inf. Comput. Sci..

[12]  Alexandru T. Balaban,et al.  Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors , 1991, J. Chem. Inf. Comput. Sci..

[13]  Paola Gramatica,et al.  Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection , 2012, J. Chem. Inf. Model..

[14]  Paola Gramatica,et al.  Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling , 2004, J. Chem. Inf. Model..