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Volumn 104, Issue , 2014, Pages 170-176

Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus

Author keywords

Aquatic toxicity; Ecotoxicity; Green algae; Ionic liquids; Quantitative structure toxicity relationship; Scenedesmus vacuolatus

Indexed keywords

ALGAE; COMPUTATIONAL CHEMISTRY; HYDROGEN BONDS; IONIC LIQUIDS; MOLECULAR GRAPHICS; TOXICITY;

EID: 84900669563     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2013.11.002     Document Type: Article
Times cited : (58)

References (47)
  • 1
  • 2
    • 0035829775 scopus 로고    scopus 로고
    • Solution thermodynamics of imidazolium-based ionic liquids and water
    • Anthony J.L., Maginn E.J., Brennecke J.F. Solution thermodynamics of imidazolium-based ionic liquids and water. J. Phys. Chem. B 2001, 105:10942-10949.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 10942-10949
    • Anthony, J.L.1    Maginn, E.J.2    Brennecke, J.F.3
  • 4
    • 0025071339 scopus 로고
    • Mode of action and the assessment of chemical hazards in the presence of limited data: use of structure-activity relationships (SAR) under TSCA, Section 5
    • Auer C.M., Nabholz J.V., Baetcke K.P. Mode of action and the assessment of chemical hazards in the presence of limited data: use of structure-activity relationships (SAR) under TSCA, Section 5. Environ. Health Perspect. 1990, 87:183-197.
    • (1990) Environ. Health Perspect. , vol.87 , pp. 183-197
    • Auer, C.M.1    Nabholz, J.V.2    Baetcke, K.P.3
  • 5
    • 84876551083 scopus 로고    scopus 로고
    • Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods
    • Chang C.-Y., Hsu M.-T., Esposito E.X., Tseng Y.J. Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods. J. Chem. Inf. Model. 2013, 53:958-971.
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 958-971
    • Chang, C.-Y.1    Hsu, M.-T.2    Esposito, E.X.3    Tseng, Y.J.4
  • 7
    • 84900605862 scopus 로고
    • International Guiding Principles for Biomedical Research Involving Animals Council for international organizations of medical sciences
    • CIOMS, (accessed 19.07.13).
    • CIOMS, 1985. International Guiding Principles for Biomedical Research Involving Animals Council for international organizations of medical sciences. (accessed 19.07.13). http://cioms.ch/publications/guidelines/1985_texts_of_guidelines.htm.
    • (1985)
  • 11
    • 84873411810 scopus 로고    scopus 로고
    • Development of classification and regression models for Vibrio fi scheri toxicity of ionic liquids: green solvents for the future
    • Das R.N., Roy K. Development of classification and regression models for Vibrio fi scheri toxicity of ionic liquids: green solvents for the future. Toxicol. Res. 2012, 1:186-195.
    • (2012) Toxicol. Res. , vol.1 , pp. 186-195
    • Das, R.N.1    Roy, K.2
  • 12
    • 84873407451 scopus 로고    scopus 로고
    • Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future
    • Das R.N., Roy K. Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future. Mol. Diversity 2013, 17:151-196.
    • (2013) Mol. Diversity , vol.17 , pp. 151-196
    • Das, R.N.1    Roy, K.2
  • 13
    • 0036220334 scopus 로고    scopus 로고
    • Application of computational toxicology methods at the agency for toxic substances and disease registry
    • El-Masri H.A., Mumtaz M.M., Choudhary G., Cibulas W., De Rosa C.T. Application of computational toxicology methods at the agency for toxic substances and disease registry. Int. J. Hyg. Environ. Health 2002, 205:63-69.
    • (2002) Int. J. Hyg. Environ. Health , vol.205 , pp. 63-69
    • El-Masri, H.A.1    Mumtaz, M.M.2    Choudhary, G.3    Cibulas, W.4    De Rosa, C.T.5
  • 15
    • 0000764772 scopus 로고
    • The use of multiple measurements in taxonomic problems
    • Fisher R.A. The use of multiple measurements in taxonomic problems. Ann. Eug. 1936, 7:179-188.
    • (1936) Ann. Eug. , vol.7 , pp. 179-188
    • Fisher, R.A.1
  • 17
    • 84900622327 scopus 로고
    • (Revised August 1990) Multivariate adaptive regression splines, technical report No. 102. Laboratory for Computational Statistics, Department of Statistics, Stanford University, Stanford, CA.
    • Friedman, J., 1988. (Revised August 1990) Multivariate adaptive regression splines, technical report No. 102. Laboratory for Computational Statistics, Department of Statistics, Stanford University, Stanford, CA.
    • (1988)
    • Friedman, J.1
  • 18
    • 0000381930 scopus 로고    scopus 로고
    • Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods
    • Ghose A.K., Viswanadhan V.N., Wendoloski J.J. Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: an analysis of ALOGP and CLOGP methods. J. Phys. Chem. A 1998, 102:3762-3772.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 3762-3772
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 19
    • 84864346941 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship prediction of blood-to-brain partitioning behavior using support vector machine
    • Golmohammadi H., Dashtbozorgi Z., Acree W.E. Quantitative structure-activity relationship prediction of blood-to-brain partitioning behavior using support vector machine. Eur. J. Pharm. Sci. 2012, 47:421-429.
    • (2012) Eur. J. Pharm. Sci. , vol.47 , pp. 421-429
    • Golmohammadi, H.1    Dashtbozorgi, Z.2    Acree, W.E.3
  • 20
    • 34250628103 scopus 로고    scopus 로고
    • Principles of QSAR models validation: internal and external
    • Gramatica P. Principles of QSAR models validation: internal and external. QSAR Comb. Sci. 2007, 26:694-701.
    • (2007) QSAR Comb. Sci. , vol.26 , pp. 694-701
    • Gramatica, P.1
  • 22
    • 1842469145 scopus 로고    scopus 로고
    • Assessment of ammonia toxicity in test with the microalga, Nephroselmis pyriformis, Chlorophyta
    • Källqvist T., Svenson A. Assessment of ammonia toxicity in test with the microalga, Nephroselmis pyriformis, Chlorophyta. Water Res. 2003, 37:477-484.
    • (2003) Water Res. , vol.37 , pp. 477-484
    • Källqvist, T.1    Svenson, A.2
  • 23
    • 0002322469 scopus 로고
    • On a test of whether one of two random variables is stochastically larger than the other
    • Mann H.B., Whitney D.R. On a test of whether one of two random variables is stochastically larger than the other. Ann. Math. Stat. 1947, 18:50-60.
    • (1947) Ann. Math. Stat. , vol.18 , pp. 50-60
    • Mann, H.B.1    Whitney, D.R.2
  • 25
    • 52949100973 scopus 로고    scopus 로고
    • QSAR analysis and specific endpoints for classifying the physiological modes of action of biocides in synchronous green algae
    • Neuwoehner J., Junghans M., Koller M., Escher B.I. QSAR analysis and specific endpoints for classifying the physiological modes of action of biocides in synchronous green algae. Aquat. Toxicol. 2008, 90:8-18.
    • (2008) Aquat. Toxicol. , vol.90 , pp. 8-18
    • Neuwoehner, J.1    Junghans, M.2    Koller, M.3    Escher, B.I.4
  • 26
    • 35148898451 scopus 로고    scopus 로고
    • Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models
    • OECD environment health and safety publications series on testing and assessment No. 69, (accessed 19.07.13).
    • OECD environment health and safety publications series on testing and assessment No. 69, 2007. Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models, (accessed 19.07.13). http://search.oecd.org/officialdocuments/displaydocumentpdf/?cote=env/jm/mono(2007)2&doclanguage=en.
    • (2007)
  • 28
    • 75849149895 scopus 로고    scopus 로고
    • Environmental fate and toxicity of ionic liquids: a review
    • Pham T.P.T., Cho C.-W., Yun Y.-S. Environmental fate and toxicity of ionic liquids: a review. Water Res. 2010, 44:352-372.
    • (2010) Water Res. , vol.44 , pp. 352-372
    • Pham, T.P.T.1    Cho, C.-W.2    Yun, Y.-S.3
  • 29
    • 38349047179 scopus 로고    scopus 로고
    • Applications of ionic liquids in the chemical industry
    • Plechkova N.V., Seddon K.R. Applications of ionic liquids in the chemical industry. Chem. Soc. Rev. 2008, 37:123-150.
    • (2008) Chem. Soc. Rev. , vol.37 , pp. 123-150
    • Plechkova, N.V.1    Seddon, K.R.2
  • 30
    • 0028467707 scopus 로고
    • Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
    • Rogers D., Hopfinger A.J. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 1994, 34:854-866.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 32
    • 80051816061 scopus 로고    scopus 로고
    • On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modeling of fundamental physicochemical properties
    • Roy K., Das R.N. On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modeling of fundamental physicochemical properties. SAR QSAR Environ. Res. 2011, 22:451-472.
    • (2011) SAR QSAR Environ. Res. , vol.22 , pp. 451-472
    • Roy, K.1    Das, R.N.2
  • 33
    • 84876743642 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 16. Devel opment of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna
    • Roy K., Das R.N. QSTR with extended topochemical atom (ETA) indices. 16. Devel opment of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna. J. Hazard. Mater. 2013, 254-255:166-178.
    • (2013) J. Hazard. Mater. , pp. 166-178
    • Roy, K.1    Das, R.N.2
  • 34
    • 79957985250 scopus 로고    scopus 로고
    • On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design
    • Roy K., Mitra I. On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design. Comb. Chem. High Throughput Screen. 2011, 14:450-474.
    • (2011) Comb. Chem. High Throughput Screen. , vol.14 , pp. 450-474
    • Roy, K.1    Mitra, I.2
  • 35
    • 84875893961 scopus 로고    scopus 로고
    • Some case studies on application of "rm2" metrics for judging quality of QSAR predictions: Emphasis on scaling of response data
    • Roy K., Chakraborty P., Mitra I., Ojha P.K., Kar S., Das R.N. Some case studies on application of "rm2" metrics for judging quality of QSAR predictions: Emphasis on scaling of response data. J. Comput. Chem. 2013, 34:1071-1082.
    • (2013) J. Comput. Chem. , vol.34 , pp. 1071-1082
    • Roy, K.1    Chakraborty, P.2    Mitra, I.3    Ojha, P.K.4    Kar, S.5    Das, R.N.6
  • 36
    • 36049005377 scopus 로고    scopus 로고
    • Benthic indicators: analysis of the threshold values of ecological quality classifications for transitional waters
    • Ruellet T., Dauvin J.-C. Benthic indicators: analysis of the threshold values of ecological quality classifications for transitional waters. Mar. Pollut. Bull. 2007, 54:1707-1714.
    • (2007) Mar. Pollut. Bull. , vol.54 , pp. 1707-1714
    • Ruellet, T.1    Dauvin, J.-C.2
  • 37
    • 0035824303 scopus 로고    scopus 로고
    • Catalytic reactions in ionic liquids
    • Sheldon R. Catalytic reactions in ionic liquids. Chem. Commun. 2001, 2399-2407.
    • (2001) Chem. Commun. , pp. 2399-2407
    • Sheldon, R.1
  • 42
    • 84900601990 scopus 로고    scopus 로고
    • UFT/Merck Ionic Liquids Biological Effects Database, Centre for Environmental Research and Technology (UFT), Bremen, Germany, (accessed 19.07.13).
    • UFT/Merck Ionic Liquids Biological Effects Database, 2013. Centre for Environmental Research and Technology (UFT), Bremen, Germany, (accessed 19.07.13). http://www.il-eco.uft.uni-bremen.de/.
    • (2013)
  • 43
    • 0034963409 scopus 로고    scopus 로고
    • Effects of procymidone fludioxonil and pyrimethanil on two non-target aquatic plants
    • Veridisson S., Couderchet M., Vernet G. Effects of procymidone fludioxonil and pyrimethanil on two non-target aquatic plants. Chemosphere 2001, 44:467-474.
    • (2001) Chemosphere , vol.44 , pp. 467-474
    • Veridisson, S.1    Couderchet, M.2    Vernet, G.3
  • 44
    • 0000933735 scopus 로고
    • On a test whether two samples are from the same population
    • Wald A., Wolfowitz J. On a test whether two samples are from the same population. Ann. Math. Stat. 1940, 11:147-162.
    • (1940) Ann. Math. Stat. , vol.11 , pp. 147-162
    • Wald, A.1    Wolfowitz, J.2
  • 45
    • 79951723914 scopus 로고    scopus 로고
    • Toxicity of various anions associated with methoxyethyl methyl imidazolium-based ionic liquids on Clostridium sp.
    • Wanga H., Malhotra S.V., Francis A.J. Toxicity of various anions associated with methoxyethyl methyl imidazolium-based ionic liquids on Clostridium sp. Chemosphere 2011, 82:1597-1603.
    • (2011) Chemosphere , vol.82 , pp. 1597-1603
    • Wanga, H.1    Malhotra, S.V.2    Francis, A.J.3
  • 47
    • 33244472182 scopus 로고    scopus 로고
    • Making validated alternatives available-the strategies and work of the European Centre for the validation of alternative methods (ECVAM)
    • Zuang V., Hartung T. Making validated alternatives available-the strategies and work of the European Centre for the validation of alternative methods (ECVAM). AATEX 2005, 11:15-26.
    • (2005) AATEX , vol.11 , pp. 15-26
    • Zuang, V.1    Hartung, T.2


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