Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus.
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P. Popelier | K. Roy | R. Das
[1] K. Roy,et al. The “ETA” Indices in QSAR/QSPR/QSTR Research , 2017 .
[2] Michael Frueh,et al. Plots Transformations And Regression An Introduction To Graphical Methods Of Diagnostic Regression Analysis , 2016 .
[3] Supratik Kar,et al. On a simple approach for determining applicability domain of QSAR models , 2015 .
[4] J. Sierra,et al. Quantitative structure-activity relationship (QSAR) prediction of (eco)toxicity of short aliphatic protic ionic liquids. , 2015, Ecotoxicology and environmental safety.
[5] Zunyao Wang,et al. Assessment of bromide-based ionic liquid toxicity toward aquatic organisms and QSAR analysis. , 2015, Ecotoxicology and environmental safety.
[6] Q. Wang,et al. Topological study on the toxicity of ionic liquids on Vibrio fischeri by the quantitative structure-activity relationship method. , 2015, Journal of hazardous materials.
[7] A. Furuhama,et al. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols , 2015, SAR and QSAR in environmental research.
[8] H. Zhai,et al. Predicting the ecotoxicity of ionic liquids towards Vibrio fischeri using genetic function approximation and least squares support vector machine. , 2015, Journal of hazardous materials.
[9] Marina Cvjetko Bubalo,et al. Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: preliminary QSTR modeling using regression and classification based approaches. , 2015, Ecotoxicology and environmental safety.
[10] P. Popelier,et al. Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity , 2015, Environmental Science and Pollution Research.
[11] P. Popelier,et al. Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors , 2014 .
[12] P. Popelier,et al. Quantitative structure-activity relationship for toxicity of ionic liquids to Daphnia magna: aromaticity vs. lipophilicity. , 2014, Chemosphere.
[13] J. Coutinho,et al. Sustainable design for environment-friendly mono and dicationic cholinium-based ionic liquids. , 2014, Ecotoxicology and environmental safety.
[14] Luís M. N. B. F. Santos,et al. The effect of the cation alkyl chain branching on mutual solubilities with water and toxicities. , 2014, Physical chemistry chemical physics : PCCP.
[15] Xiangping Zhang,et al. Toxicity of ionic liquids: database and prediction via quantitative structure-activity relationship method. , 2014, Journal of hazardous materials.
[16] K. Roy,et al. Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus. , 2014, Chemosphere.
[17] J. Coutinho,et al. Good's buffers as a basis for developing self-buffering and biocompatible ionic liquids for biological research. , 2014, Green chemistry : an international journal and green chemistry resource : GC.
[18] J. Coutinho,et al. Ecotoxicity analysis of cholinium-based ionic liquids to Vibrio fischeri marine bacteria. , 2014, Ecotoxicology and environmental safety.
[19] B. Schröder,et al. Understanding the impact of the central atom on the ionic liquid behavior: phosphonium vs ammonium cations. , 2014, The Journal of chemical physics.
[20] B. S. Everitt,et al. Cluster analysis , 2014, Encyclopedia of Social Network Analysis and Mining.
[21] Chul-Woong Cho,et al. In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions , 2013, SAR and QSAR in environmental research.
[22] Paola Gramatica,et al. Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modelling. , 2013, Journal of hazardous materials.
[23] Kunal Roy,et al. QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna. , 2013, Journal of hazardous materials.
[24] Kunal Roy,et al. Some case studies on application of “rm2” metrics for judging quality of quantitative structure–activity relationship predictions: Emphasis on scaling of response data , 2013, J. Comput. Chem..
[25] João A. P. Coutinho,et al. Imidazolium and Pyridinium Ionic Liquids from Mandelic Acid Derivatives: Synthesis and Bacteria and Algae Toxicity Evaluation , 2013 .
[26] K. Roy,et al. Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future , 2013, Molecular Diversity.
[27] K. Roy,et al. Preliminary Studies on Model Development for Rodent Toxicity and Its Interspecies Correlation with Aquatic Toxicities of Pharmaceuticals , 2013, Bulletin of Environmental Contamination and Toxicology.
[28] S. Stolte,et al. Ionic liquids as lubricants or lubrication additives: an ecotoxicity and biodegradability assessment. , 2012, Chemosphere.
[29] Q. Wang,et al. Predicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure–Activity Relationship Method Using Topological Indexes , 2012 .
[30] M. Draye,et al. Correlating the structure and composition of ionic liquids with their toxicity on Vibrio fischeri: A systematic study. , 2012, Journal of hazardous materials.
[31] O. Raevsky,et al. Acute toxicity evaluation upon intravenous injection into mice: interspecies correlations, lipophilicity parameters, and physicochemical descriptors , 2012, Pharmaceutical Chemistry Journal.
[32] Kunal Roy,et al. First report on development of quantitative interspecies structure-carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines. , 2012, Chemosphere.
[33] Fernando Gonçalves,et al. Toxicity assessment of various ionic liquid families towards Vibrio fischeri marine bacteria. , 2012, Ecotoxicology and environmental safety.
[34] J. Coutinho,et al. Designing ionic liquids: the chemical structure role in the toxicity , 2012, Ecotoxicology.
[35] S. Focardi,et al. Theoretical descriptor for the correlation of aquatic toxicity of ionic liquids by quantitative structure–toxicity relationships , 2011 .
[36] J. Coutinho,et al. Ecotoxicological risk profile of ionic liquids: octanol-water distribution coefficients and toxicological data , 2011 .
[37] Angel Irabien,et al. Design of ionic liquids: an ecotoxicity (Vibrio fischeri) discrimination approach , 2011 .
[38] CHUN WEI YAP,et al. PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints , 2011, J. Comput. Chem..
[39] K. Roy,et al. Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants , 2010 .
[40] Kunal Roy,et al. First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals. , 2010, Chemosphere.
[41] Michael H Abraham,et al. Interspecies correlations of toxicity to eight aquatic organisms: theoretical considerations. , 2010, The Science of the total environment.
[42] E. Fabbri,et al. Introduction of oxygenated side chain into imidazolium ionic liquids: evaluation of the effects at different biological organization levels. , 2010, Ecotoxicology and Environmental Safety.
[43] Dries Knapen,et al. Aquatic multi-species acute toxicity of (chlorinated) anilines: experimental versus predicted data. , 2010, Chemosphere.
[44] Á. Irabien,et al. Quantitative structure-activity relationships (QSARs) to estimate ionic liquids ecotoxicity EC50 (Vibrio fischeri) , 2010 .
[45] Davide Ballabio,et al. Evaluation of model predictive ability by external validation techniques , 2010 .
[46] J. Coutinho,et al. Assessing the toxicity on [C3mim][Tf2N] to aquatic organisms of different trophic levels. , 2010, Aquatic toxicology.
[47] Xiao-yu Li,et al. Effects of the 1-alkyl-3-methylimidazolium bromide ionic liquids on the antioxidant defense system of Daphnia magna. , 2009, Ecotoxicology and environmental safety.
[48] J. Devillers,et al. Prediction of acute mammalian toxicity from QSARs and interspecies correlations , 2009, SAR and QSAR in environmental research.
[49] J. Torrecilla,et al. Estimation of toxicity of ionic liquids in Leukemia Rat Cell Line and Acetylcholinesterase enzyme by principal component analysis, neural networks and multiple lineal regressions. , 2009, Journal of hazardous materials.
[50] C. Pretti,et al. Acute toxicity of ionic liquids for three freshwater organisms: Pseudokirchneriella subcapitata, Daphnia magna and Danio rerio. , 2009, Ecotoxicology and environmental safety.
[51] Paul L. A. Popelier,et al. Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential , 2009 .
[52] 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..
[53] P. Popelier,et al. Room temperature ionic liquids containing low water concentrations-a molecular dynamics study. , 2008, Physical chemistry chemical physics : PCCP.
[54] J. G. Hengstler,et al. Alternative methods to safety studies in experimental animals: role in the risk assessment of chemicals under the new European Chemicals Legislation (REACH) , 2008, Archives of Toxicology.
[55] C. Samorì,et al. Acute toxicity of oxygenated and nonoxygenated imidazolium‐based ionic liquids to Daphnia magna and Vibrio fischeri , 2007, Environmental toxicology and chemistry.
[56] R Aldaco,et al. A novel group contribution method in the development of a QSAR for predicting the toxicity (Vibrio fischeri EC50) of ionic liquids. , 2007, Ecotoxicology and environmental safety.
[57] Paola Gramatica,et al. Principles of QSAR models validation: internal and external , 2007 .
[58] G. Scuseria,et al. Gaussian 03, Revision E.01. , 2007 .
[59] Randall J. Bernot,et al. Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure–property relationship modeling , 2006 .
[60] A. Wells,et al. On the Freshwater Ecotoxicity and Biodegradation Properties of Some Common Ionic Liquids , 2006 .
[61] Kunal Roy,et al. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica) , 2006, Journal of molecular modeling.
[62] Randall J. Bernot,et al. Acute and chronic toxicity of imidazolium‐based ionic liquids on Daphnia magna , 2005, Environmental toxicology and chemistry.
[63] Ovanes Mekenyan,et al. Interspecies quantitative structure‐activity relationship model for aldehydes: Aquatic toxicity , 2004, Environmental toxicology and chemistry.
[64] 배애님,et al. Hologram quantitative structure activity relationship studies on 5-HT6 antagonists , 2004 .
[65] E. Mooi,et al. Principal Component and Factor Analysis , 2018, Springer Texts in Business and Economics.
[66] Paul L. A. Popelier,et al. Ester hydrolysis rate constant prediction from quantum topological molecular similarity descriptors , 2003 .
[67] Paul L. A. Popelier,et al. Quantum topological molecular similarity. Part 4. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones , 2002 .
[68] Cheng Sun,et al. Quantitative structure-activity relationships for the inhibition toxicity to root elongation of Cucumis sativus of selected phenols and interspecies correlation with Tetrahymena pyriformis. , 2002, Chemosphere.
[69] A. Tropsha,et al. Beware of q2! , 2002, Journal of molecular graphics & modelling.
[70] S. Wold,et al. PLS-regression: a basic tool of chemometrics , 2001 .
[71] Paul L. A. Popelier,et al. MORPHY, a program for an automated “atoms in molecules” analysis , 1996 .
[72] J. Dearden,et al. QSAR in Toxicology. 1. Prediction of Aquatic Toxicity , 1995 .
[73] Mark T. D. Cronin,et al. QSAR in Toxicology. 2. Prediction of Acute Mammalian Toxicity and Interspecies Correlations , 1995 .
[74] Anton J. Hopfinger,et al. Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships , 1994, J. Chem. Inf. Comput. Sci..
[75] Lian-Sheng Wang,et al. Quantitative structure-activity relationships—Relationship between toxicity of organic chemicals to fish and to photobacterium phosphoreum , 1993 .
[76] J. Freidman,et al. Multivariate adaptive regression splines , 1991 .
[77] R. Darlington,et al. Regression and Linear Models , 1990 .
[78] G. Brundtland,et al. Our common future , 1987 .
[79] P. Anastas,et al. Green Chemistry , 2018, Environmental Science.