Journal: Chemosphere

Article Title: Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments

doi: 10.1016/j.chemosphere.2017.11.137

Figure Lengend Snippet: Summary of Calculators Used in this Comparison.

Article Snippet: ACD/Percepta, ChemAxon Plugin Calculators and SPARC are commercial software packages; however, the remaining applications are freely available. table ft1 table-wrap mode="anchored" t5 Table 1. caption a7 Application or Website Version Model Property Calculation Method Reference(s) ACD/Percepta 2012 PhysChem Profiler K ow , WS Group Contribution: MLR with fragment counts as descriptors; based on CLOGP algorithm with improved correction factors Petrauskas and Kolovanov (2000) ChemAxon Plugin Calculators 16.10.31.0 KLOP K ow Group Contribution: MLR with fragment counts as descriptors Klopman et al. (1994) VG K ow Group Contribution: MLR with fragment counts as descriptors Viswanadhan et al. (1989) PHYS K ow Group Contribution: MLR with fragment counts as descriptors Based on Viswanadhan et al. (1989) with PHYSPROP as training set Solubility Predictor WS Group Contribution: MLR with atom counts as descriptors Hou et al. (2004) EPI Suite 4.11 KOWWINTM K ow Group Contribution: MLR with fragment counts as descriptors Meylan and Howard (1995) WATERNT WS Group Contribution: MLR with fragment counts as descriptors US EPA (2012) WSKOW WS MLR with log K ow , MP and MW as descriptors Meylan et al., 1996 , US EPA, 2012 MPBPVP MP, VP Group Contribution: MLR with fragment counts as descriptors for MP and BP; VP from nonlinear function of BP US EPA (2012) NICEATM 2017 – K ow , WS, MP, VP QSPR based on support vector regression Zang et al. (2017) OCHEM 2016-01- 24 ALOGPS 2.1 K ow , WS Associative Neural Network (ASNN) with electrotopological state indices as descriptors Tetko and Tanchuk (2002) 2013-10- 23 ALOGPS 3.0 K ow , WS 2015-11- 23 Best E-state (dan2097) MP ASNN with electrotopological state indices as descriptors Tetko et al. (2016) 2014-08-2 Best E-state (itetko) MP ASNN with electrotopological state indices as descriptors Tetko et al. (2014) OPERA 1.02 – K ow , WS, MP, VP Distance-weighted k-nearest neighbors (kNN) using PaDEL molecular descriptors Mansouri et al. (2016) SPARC 2017 – K ow , WS, VP Mechanistic perturbation and solute- solvent interaction models Hilal et al., 2003 , Hilal et al., 2004 T.E.S.T.

Techniques: Comparison, Solubility, Plasmid Preparation, Solvent