Validation and updating of QSAR models for partitioning coefficients of ionic liquids in octanol-water and development of a new LFER model.

[1]  L. S. Belveze Modeling and Measurement of Thermodynamic Properties of Ionic Liquids , 2004 .

[2]  C. T. Chiou,et al.  Partition coefficients of organic compounds in lipid-water systems and correlations with fish bioconcentration factors , 1985 .

[3]  G. Voth,et al.  IONIC LIQUIDS , 2004 .

[4]  Chul-Woong Cho,et al.  In silico prediction of linear free energy relationship descriptors of neutral and ionic compounds , 2015 .

[5]  P. Popelier,et al.  Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors , 2014 .

[6]  Chul-Woong Cho,et al.  Comprehensive approach for predicting toxicological effects of ionic liquids on several biological systems using unified descriptors , 2016, Scientific Reports.

[7]  Adam Ibrahim,et al.  Determination of sets of solute descriptors from chromatographic measurements. , 2004, Journal of chromatography. A.

[8]  K. R. Seddon,et al.  Applications of ionic liquids in the chemical industry. , 2008, Chemical Society reviews.

[9]  Sang Hyun Lee,et al.  Octanol/water partition coefficients of ionic liquids , 2009 .

[10]  Chul-Woong Cho,et al.  Ionic liquids: predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution. , 2011, The journal of physical chemistry. B.

[11]  K. Roy,et al.  Be aware of error measures. Further studies on validation of predictive QSAR models , 2016 .

[12]  M. Abraham,et al.  The transfer of neutral molecules, ions and ionic species from water to wet octanol. , 2010, Physical chemistry chemical physics : PCCP.

[13]  K. Roy,et al.  Computation of chromatographic lipophilicity parameter logk0 of ionic liquid cations from “ETA” descriptors: Application in modeling of toxicity of ionic liquids to pathogenic bacteria , 2016 .

[14]  L. Rebelo,et al.  Ionic liquids: a pathway to environmental acceptability. , 2011, Chemical Society reviews.

[15]  K. Roy,et al.  Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models? , 2018 .

[16]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[17]  O. Raevsky,et al.  Classification and Quantification of the Toxicity of Chemicals to Guppy, Fathead Minnow and Rainbow Trout: Part 1. Nonpolar Narcosis Mode of Action , 2008 .

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

[19]  B Jastorff,et al.  Design of sustainable chemical products--the example of ionic liquids. , 2007, Chemical reviews.

[20]  Chris Morley,et al.  Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.

[21]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[22]  A. Klamt,et al.  COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .

[23]  Hans W. Horn,et al.  Fully optimized contracted Gaussian basis sets for atoms Li to Kr , 1992 .

[24]  Ganesh Kamath,et al.  Computational prediction of ionic liquid 1-octanol/water partition coefficients. , 2012, Physical chemistry chemical physics : PCCP.

[25]  Chul-Woong Cho,et al.  Quantitative analysis of molecular interaction potentials of ionic liquid anions using multi-functionalized stationary phases in HPLC. , 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

[26]  Long Pang,et al.  Environmental Application, Fate, Effects, and Concerns of Ionic Liquids: A Review. , 2015, Environmental science & technology.

[27]  Alan J Russell,et al.  Impact of ionic liquid physical properties on lipase activity and stability. , 2003, Journal of the American Chemical Society.

[28]  Filipp Furche,et al.  An efficient implementation of second analytical derivatives for density functional methods , 2002 .

[29]  A. Musch,et al.  Quantitative structure-activity relationships in fish toxicity studies. Part 2: the influence of pH on the QSAR of chlorophenols. , 1981, Toxicology.

[30]  Comment on "Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient". , 2017, Journal of hazardous materials.

[31]  G. Mangiatordi,et al.  Applicability Domain for QSAR models: where theory meets reality , 2016 .

[32]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[33]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[34]  R. Parr Density-functional theory of atoms and molecules , 1989 .

[35]  D. Mackay,et al.  Kenneth Mellanby Review Award. Bioaccumulation of persistent organic chemicals: mechanisms and models. , 2000, Environmental pollution.

[36]  Filipp Furche,et al.  Efficient characterization of stationary points on potential energy surfaces , 2002 .

[37]  M. Abraham,et al.  Descriptors for ions and ion-pairs for use in linear free energy relationships. , 2016, Journal of chromatography. A.

[38]  A. Sosnowska,et al.  Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient. , 2016, Journal of hazardous materials.

[39]  Andreas Klamt,et al.  A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt , 2002, J. Chem. Inf. Comput. Sci..

[40]  J. Dearden The History and Development of Quantitative Structure-Activity Relationships (QSARs) , 2016 .

[41]  Bong-Seop Lee,et al.  A priori prediction of the octanol–water partition coefficient (Kow) of ionic liquids , 2014 .

[42]  K. Roy,et al.  How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models , 2017 .

[43]  Comment on "Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient". , 2017, Journal of hazardous materials.

[44]  J Saarikoski,et al.  Relation between physicochemical properties of phenols and their toxicity and accumulation in fish. , 1982, Ecotoxicology and environmental safety.

[45]  S. Yalkowsky,et al.  Solubility and partitioning IV: Aqueous solubility and octanol-water partition coefficients of liquid nonelectrolytes. , 1981, Journal of pharmaceutical sciences.