메뉴 건너뛰기




Volumn 47, Issue 4, 2012, Pages 275-287

The aqueous solubility of some herbicidal by-side toxic impurities: Predicted data of the 399 chlorinated trans-azoxybenzene congeners

Author keywords

Biocide; environmental chemistry; environmental fate; herbicide; polychlorinated azoxybenzenes; POPs

Indexed keywords

AQUEOUS SOLUBILITY; AZOXYBENZENES; BASIS SETS; COMPUTATIONAL MODEL; DENSITY FUNCTIONAL THEORIES (DFT); ENVIRONMENTAL CHEMISTRY; ENVIRONMENTAL FATE; GAUSSIANS; POPS; PREDICTIVE ABILITIES; QUANTITATIVE STRUCTURES; SEMI-EMPIRICAL; STRUCTURAL DESCRIPTORS; TOXIC IMPURITIES;

EID: 84859339752     PISSN: 03601234     EISSN: 15324109     Source Type: Journal    
DOI: 10.1080/03601234.2012.638885     Document Type: Article
Times cited : (6)

References (78)
  • 1
    • 0017148990 scopus 로고
    • 3,4,3′,4′-Tetrachloro azoxybenzene and azobenzene: Potent inducers of aryl hydrocarbon hydroxylase
    • Poland, A., Glover, E., Kende, A. S., DeCamp, M. and Giandomenico, C. M. 1976. 3,4,3′,4′-Tetrachloro azoxybenzene and azobenzene: Potent inducers of aryl hydrocarbon hydroxylase. Science, 194: 627-630.
    • (1976) Science , vol.194 , pp. 627-630
    • Poland, A.1    Glover, E.2    Kende, A.S.3    de Camp, M.4    Giandomenico, C.M.5
  • 2
    • 0018219031 scopus 로고
    • Determination of the toxic impurities 3,3′,4,4′-tetrachloroazobenzene and 3,3′,4,4′-tetrachloroazoxybenzene in commercial diuron, linuron and 3,4-dichloroaniline samples
    • Sundström, G., Jansson, B. and Renberg, L. 1978. Determination of the toxic impurities 3,3′,4,4′-tetrachloroazobenzene and 3,3′,4,4′-tetrachloroazoxybenzene in commercial diuron, linuron and 3,4-dichloroaniline samples. Chemosphere, 12: 973-979.
    • (1978) Chemosphere , vol.12 , pp. 973-979
    • Sundström, G.1    Jansson, B.2    Renberg, L.3
  • 3
    • 0018365822 scopus 로고
    • 3,3′,4,4′-Tetrachloroazobenzene as a contaminant in commercial propanil
    • Bunce, N. J., Corke, C. T., Merrick, R. L. and Bright, J. H. 1979. 3,3′,4,4′-Tetrachloroazobenzene as a contaminant in commercial propanil. Chemosphere, 8: 283-284.
    • (1979) Chemosphere , vol.8 , pp. 283-284
    • Bunce, N.J.1    Corke, C.T.2    Merrick, R.L.3    Bright, J.H.4
  • 4
    • 0019511305 scopus 로고
    • Tetrachloroazobenzene in 3,4-dichloroaniline and its herbicidal derivatives: Propanil, Diuron, Linuron, and Neburon
    • Hill, R. H., Rollen, Z. J., Groce, D. F. and Needham, L. L. 1981. Tetrachloroazobenzene in 3,4-dichloroaniline and its herbicidal derivatives: Propanil, Diuron, Linuron, and Neburon. Arch. Environ. Health, 36: 11-14.
    • (1981) Arch. Environ. Health , vol.36 , pp. 11-14
    • Hill, R.H.1    Rollen, Z.J.2    Groce, D.F.3    Needham, L.L.4
  • 5
    • 0026320694 scopus 로고
    • Levels of 3,3′,4,4′-tetrachloroazobenzene in propanil herbicide
    • Singh, J. and Bingley, R. 1991. Levels of 3,3′,4,4′-tetrachloroazobenzene in propanil herbicide. Bull. Environ. Contam. Toxicol., 47: 822-826.
    • (1991) Bull. Environ. Contam. Toxicol , vol.47 , pp. 822-826
    • Singh, J.1    Bingley, R.2
  • 6
    • 0027240614 scopus 로고
    • Levels of 3,3′,4,4-tetrachloroazobenzene in herbicides and bulk reagents
    • Hashimoto, S., Schneider, S. and Morita, M. 1993. Levels of 3,3′,4,4-tetrachloroazobenzene in herbicides and bulk reagents. Chemosphere, 26: 2161-2165.
    • (1993) Chemosphere , vol.26 , pp. 2161-2165
    • Hashimoto, S.1    Schneider, S.2    Morita, M.3
  • 7
    • 0038641056 scopus 로고    scopus 로고
    • Significance of impurities in the safety evaluation of crop protection products
    • Ambrus, A., Hamilton, D. J., Kuiper, H. A. and Racke, K. D. 2003. Significance of impurities in the safety evaluation of crop protection products. Pure Appl. Chem., 57: 937-973.
    • (2003) Pure Appl. Chem , vol.57 , pp. 937-973
    • Ambrus, A.1    Hamilton, D.J.2    Kuiper, H.A.3    Racke, K.D.4
  • 10
    • 84859311699 scopus 로고    scopus 로고
    • New Zealand Dermatological Society, Available at (accessed January 2012)
    • New Zealand Dermatological Society. Available at http:www.dermnetnz.org.index.html (accessed January 2012)
  • 11
    • 0015012890 scopus 로고
    • Formation of 3,3′,4,4′-tetrachloroazobenzene from 3,4-dichloroaniline in Ontario soils
    • Sprott, G. D. and Corke, C. T. 1971. Formation of 3,3′,4,4′-tetrachloroazobenzene from 3,4-dichloroaniline in Ontario soils. Can. J. Microbiol., 17: 235-240.
    • (1971) Can. J. Microbiol , vol.17 , pp. 235-240
    • Sprott, G.D.1    Corke, C.T.2
  • 12
    • 0015338815 scopus 로고
    • Metabolism of 3,4-dichloroaniline in soils
    • Kearney, P. C. and Plimmer, J. R. 1972. Metabolism of 3,4-dichloroaniline in soils. J. Agric. Food Chem., 20(3): 584-585.
    • (1972) J. Agric. Food Chem , vol.20 , Issue.3 , pp. 584-585
    • Kearney, P.C.1    Plimmer, J.R.2
  • 13
    • 0345033713 scopus 로고
    • Transformation of the herbicide methyl-N-(3,4-dichlorophenyl)-carbamate (Swep) in soil
    • Bartha, R. and Pramer, D. 1969. Transformation of the herbicide methyl-N-(3,4-dichlorophenyl)-carbamate (Swep) in soil. Bull. Environ. Contam. Toxicol., 4: 240-245.
    • (1969) Bull. Environ. Contam. Toxicol , vol.4 , pp. 240-245
    • Bartha, R.1    Pramer, D.2
  • 14
    • 0020010617 scopus 로고
    • 2,3,7,8-Tetrachlorodibenzo-p-dioxin and related halogenated aromatic hydrocarbons: Examination of the mechanism of toxicity
    • Poland, A. and Knutson, J. C. 1982. 2,3,7,8-Tetrachlorodibenzo-p-dioxin and related halogenated aromatic hydrocarbons: Examination of the mechanism of toxicity. Ann. Rev. Pharmacol. Toxicol., 22: 517-554.
    • (1982) Ann. Rev. Pharmacol. Toxicol. , vol.22 , pp. 517-554
    • Poland, A.1    Knutson, J.C.2
  • 15
    • 0025831263 scopus 로고
    • Propanil: Toxicological characteristics, metabolism, and biodegradation potential in soil
    • Pothuluri, J. V., Hinson, J. A. and Cerniglia, C. E. 1971. Propanil: toxicological characteristics, metabolism, and biodegradation potential in soil. J. Environ. Qual., 20: 330-347.
    • (1971) J. Environ. Qual , vol.20 , pp. 330-347
    • Pothuluri, J.V.1    Hinson, J.A.2    Cerniglia, C.E.3
  • 16
    • 0000550750 scopus 로고
    • 3,3′,4,4′-Tetrachloroazoxybenzene from 3,4-dichloroaniline in microbial culture
    • Kaufman, D. D., Plimmer, J. R., Iwan, J. and Klingebiel, U. I. 1972. 3,3′,4,4′-Tetrachloroazoxybenzene from 3,4-dichloroaniline in microbial culture. J. Agric. Food. Chem., 20: 916-919.
    • (1972) J. Agric. Food. Chem , vol.20 , pp. 916-919
    • Kaufman, D.D.1    Plimmer, J.R.2    Iwan, J.3    Klingebiel, U.I.4
  • 17
    • 0016709360 scopus 로고
    • Beiträge zur Ökologischen Chemie: Reaktionsverhalten von 3,4 Dichloranilin und 3,4 Dichlorphenol in Lösung, als Festkörper und in der Gasphase bei UV-Bestrahlung
    • Mansour, M., Parlar, H. and Korte, F. 1975. Beiträge zur Ökologischen Chemie: Reaktionsverhalten von 3,4 Dichloranilin und 3,4 Dichlorphenol in Lösung, als Festkörper und in der Gasphase bei UV-Bestrahlung. Chemosphere, 4: 235-240.
    • (1975) Chemosphere , vol.4 , pp. 235-240
    • Mansour, M.1    Parlar, H.2    Korte, F.3
  • 18
    • 0021126474 scopus 로고
    • Fate of 3,3′,4,4′-tetrachloroazoxybenzene in soybean plants grown in treated soils
    • Worebey, B. L. 1984. Fate of 3,3′,4,4′-tetrachloroazoxybenzene in soybean plants grown in treated soils. Chemosphere, 13: 1103-1111.
    • (1984) Chemosphere , vol.13 , pp. 1103-1111
    • Worebey, B.L.1
  • 20
    • 0028853195 scopus 로고
    • Bioaccumulation and toxic effects of elevated levels of 3,3′,4,4′-tetrachloroazobenzene (3,3′,4,4′-TCAB) towards aquatic organisms. III: Bioaccumulation and toxic effects of detrital 3,3′,4,4′-TCAB on the aquatic snail, Indohiramakigai (Indoplanorbis exustus)
    • Allison, M. and Morita, M. 1995. Bioaccumulation and toxic effects of elevated levels of 3,3′,4,4′-tetrachloroazobenzene (3,3′,4,4′-TCAB) towards aquatic organisms. III: Bioaccumulation and toxic effects of detrital 3,3′,4,4′-TCAB on the aquatic snail, Indohiramakigai (Indoplanorbis exustus). Chemosphere, 2: 233-242.
    • (1995) Chemosphere , vol.2 , pp. 233-242
    • Allison, M.1    Morita, M.2
  • 21
    • 33845904126 scopus 로고    scopus 로고
    • Thermodynamical and quantum-chemical characterization and chemometrical selection of representative congeners of trans-chloroazoxybenzene
    • Piliszek, S., Wilczyńska-Piliszek, A. J., Puzyn, T. and Falandysz, J. 2007. Thermodynamical and quantum-chemical characterization and chemometrical selection of representative congeners of trans-chloroazoxybenzene. J. Environ. Sci. Health, Part A, 42(2): 135-142.
    • (2007) J. Environ. Sci. Health, Part A , vol.42 , Issue.2 , pp. 135-142
    • Piliszek, S.1    Wilczyńska-Piliszek, A.J.2    Puzyn, T.3    Falandysz, J.4
  • 22
    • 33747682289 scopus 로고    scopus 로고
    • Selection of representative congener for polychlorinated trans-azobenzenes (PCt-ABs) based on comprehensive thermodynamical and quantum-chemical characterization
    • Wilczyńska, A. J., Puzyn, T., Piliszek, S. and Falandysz, J. 2006. Selection of representative congener for polychlorinated trans-azobenzenes (PCt-ABs) based on comprehensive thermodynamical and quantum-chemical characterization. J. Environ. Sci. Health, Part B, 41(7): 1131-1142.
    • (2006) J. Environ. Sci. Health, Part B , vol.41 , Issue.7 , pp. 1131-1142
    • Wilczyńska, A.J.1    Puzyn, T.2    Piliszek, S.3    Falandysz, J.4
  • 24
    • 77950951241 scopus 로고    scopus 로고
    • Modification of an environmental surveillance program to monitor PCDD/Fs and metals around a municipal solid waste incinerator
    • Vilavert, L., Nadal, M., Mari, M., Schuhmacher, M. and Domingo, J. L. 2009. Modification of an environmental surveillance program to monitor PCDD/Fs and metals around a municipal solid waste incinerator. J. Environ. Sci. Health, Part A, 44(13): 1343-1352.
    • (2009) J. Environ. Sci. Health, Part A , vol.44 , Issue.13 , pp. 1343-1352
    • Vilavert, L.1    Nadal, M.2    Mari, M.3    Schuhmacher, M.4    Domingo, J.L.5
  • 25
    • 84855756872 scopus 로고
    • Executive summary of safety and toxicity information 3,3′,4,4′-tetrachloroazobenzene, 3,3′,4,4′-tetrachloroazoxybenzene
    • National Toxicology Program (NTP), Research Triangle Park, NC: National Institute of Health
    • National Toxicology Program (NTP). "Executive summary of safety and toxicity information 3,3′,4,4′-tetrachloroazobenzene, 3,3′,4,4′-tetrachloroazoxybenzene". Research Triangle Park, NC: National Institute of Health. 1991
    • (1991)
  • 26
    • 0032419268 scopus 로고    scopus 로고
    • Neutrophil activation by polychlorinated biphenyls: Structure-activity relationships
    • Brown, A., Olivero, J., Holdan, W. and Ganey, P. 1998. Neutrophil activation by polychlorinated biphenyls: structure-activity relationships. Toxicol. Sci., 46: 308-316.
    • (1998) Toxicol. Sci , vol.46 , pp. 308-316
    • Brown, A.1    Olivero, J.2    Holdan, W.3    Ganey, P.4
  • 27
    • 85041125268 scopus 로고    scopus 로고
    • Chloronaphthalenes as food-chain contaminants: A review
    • Falandysz, J. 2003. Chloronaphthalenes as food-chain contaminants: A review. Food Addit. Contam., 20: 995-1014.
    • (2003) Food Addit. Contam , vol.20 , pp. 995-1014
    • Falandysz, J.1
  • 29
    • 84859354142 scopus 로고    scopus 로고
    • Use of quantitative-structure property relationship (QSPR) and artificial neural network (ANN) based approaches for estimating the octanol-water partition coefficients of the 209 chlorinated trans-azobenzene congeners
    • Wilczyńska, A. J., Piliszek, S. and Falandysz, J. 2012. Use of quantitative-structure property relationship (QSPR) and artificial neural network (ANN) based approaches for estimating the octanol-water partition coefficients of the 209 chlorinated trans-azobenzene congeners. J. Environ. Sci. Health, Part B, 47(2): 111-128.
    • (2012) J. Environ. Sci. Health, Part B , vol.47 , Issue.2 , pp. 111-128
    • Wilczyńska, A.J.1    Piliszek, S.2    Falandysz, J.3
  • 30
    • 33947609306 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships for the prediction of relative in vitro potencies (REPs) for chloronaphthalenes
    • Puzyn, T., Falandysz, J., Jones, P. D. and Giesy, J. P. 2007. Quantitative structure-activity relationships for the prediction of relative in vitro potencies (REPs) for chloronaphthalenes. J. Environ. Sci. Health, Part A, 42(5): 573-590.
    • (2007) J. Environ. Sci. Health, Part A , vol.42 , Issue.5 , pp. 573-590
    • Puzyn, T.1    Falandysz, J.2    Jones, P.D.3    Giesy, J.P.4
  • 31
    • 77952558727 scopus 로고    scopus 로고
    • A new class of perfluorinated acid contaminants: Primary and secondary substituted perfluoroalkyl sulfonamides are acidic at environmentally and toxicologically relevant pH values
    • Rayne, S. and Forest, K. 2009. A new class of perfluorinated acid contaminants: Primary and secondary substituted perfluoroalkyl sulfonamides are acidic at environmentally and toxicologically relevant pH values. J. Environ. Sci. Health, Part. A, 44(13): 1388-1399.
    • (2009) J. Environ. Sci. Health, Part. A , vol.44 , Issue.13 , pp. 1388-1399
    • Rayne, S.1    Forest, K.2
  • 32
  • 33
    • 77649329611 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners
    • Rayne, S. and Forest, K. 2010. Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners. J. Environ. Sci. Health, Part A, 45(3): 355-362.
    • (2010) J. Environ. Sci. Health, Part A , vol.45 , Issue.3 , pp. 355-362
    • Rayne, S.1    Forest, K.2
  • 34
    • 77951251440 scopus 로고    scopus 로고
    • Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups
    • Rayne, S. and Forest, K. 2010. Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups. J. Environ. Sci. Health, Part A, 45(4): 432-446.
    • (2010) J. Environ. Sci. Health, Part A , vol.45 , Issue.4 , pp. 432-446
    • Rayne, S.1    Forest, K.2
  • 35
    • 77955005618 scopus 로고    scopus 로고
    • a values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs)
    • a values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs). J. Environ. Sci. Health, Part A, 45(11): 1322-1346.
    • (2010) J. Environ. Sci. Health, Part A , vol.45 , Issue.11 , pp. 1322-1346
    • Rayne, S.1    Forest, K.2
  • 36
    • 79952032580 scopus 로고    scopus 로고
    • aw: Acid/base ionization effects on partitioning properties and screening commercial chemicals for long-range transport and bioaccumulation potential
    • aw: Acid/base ionization effects on partitioning properties and screening commercial chemicals for long-range transport and bioaccumulation potential. J. Environ. Sci. Health, Part A, 45(12): 1550-1594.
    • (2010) J. Environ. Sci. Health, Part A , vol.45 , Issue.12 , pp. 1550-1594
    • Rayne, S.1    Forest, K.2
  • 37
    • 23844525352 scopus 로고    scopus 로고
    • Octanol/water partition coefficients of chloronaphthalenes
    • Puzyn, J. and Falandysz, J. 2005. Octanol/water partition coefficients of chloronaphthalenes. J. Environ. Sci. Health, Part A, 40(14): 1651-1663.
    • (2005) J. Environ. Sci. Health, Part A , vol.40 , Issue.14 , pp. 1651-1663
    • Puzyn, J.1    Falandysz, J.2
  • 38
    • 0040633082 scopus 로고    scopus 로고
    • Thermodynamic and physico-chemical descriptors of chloronaphthalenes: An attempt to select features explaining environmental behavior and specific toxic effects of these compounds
    • Falandysz, J., Puzyn, T., Szymanowska, B., Kawano, M., Markuszewski, M., Kaliszan, R., Skurski, O., Błażejowski, J. and Wakimoto, T. 2001. Thermodynamic and physico-chemical descriptors of chloronaphthalenes: an attempt to select features explaining environmental behavior and specific toxic effects of these compounds. Pol. J. Environ. Stud., 10(4): 217-235.
    • (2001) Pol. J. Environ. Stud , vol.10 , Issue.4 , pp. 217-235
    • Falandysz, J.1    Puzyn, T.2    Szymanowska, B.3    Kawano, M.4    Markuszewski, M.5    Kaliszan, R.6    Skurski, O.7    Błazejowski, J.8    Wakimoto, T.9
  • 39
    • 33847658256 scopus 로고    scopus 로고
    • QSPR modeling of partition coefficients and Henry's Law constants for 75 chloronaphthalene congeners by means of six chemometrical approaches - a comparative study
    • Puzyn, T. and Falandysz, J. 2007. QSPR modeling of partition coefficients and Henry's Law constants for 75 chloronaphthalene congeners by means of six chemometrical approaches - a comparative study. J. Phys. Chem. Ref. Data., 36(1): 203-214.
    • (2007) J. Phys. Chem. Ref. Data , vol.36 , Issue.1 , pp. 203-214
    • Puzyn, T.1    Falandysz, J.2
  • 40
    • 13844281250 scopus 로고    scopus 로고
    • Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapour pressures of 75 chloronaphthalene congeners
    • Puzyn, T. and Falandysz, J. 2005. Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapour pressures of 75 chloronaphthalene congeners. Atmos. Environ., 39: 1439-1446.
    • (2005) Atmos. Environ , vol.39 , pp. 1439-1446
    • Puzyn, T.1    Falandysz, J.2
  • 41
    • 33644859248 scopus 로고    scopus 로고
    • Prediction of environmental partition coefficients and the Henry's law constants for 135 congeners of chlorodibenzothiophene
    • Puzyn, T., Rostkowski, P., Świeczkowski, A., Je{ogonek}drusiak, A. and Falandysz, J. 2006. Prediction of environmental partition coefficients and the Henry's law constants for 135 congeners of chlorodibenzothiophene. Chemosphere, 62: 1817-1828.
    • (2006) Chemosphere , vol.62 , pp. 1817-1828
    • Puzyn, T.1    Rostkowski, P.2    Świeczkowski, A.3    Jedrusiak, A.4    Falandysz, J.5
  • 42
    • 84859311744 scopus 로고    scopus 로고
    • Basic Sets. Available at (accessed January 2012)
    • Basic Sets. Available at http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm (accessed January 2012)
  • 43
    • 84859334488 scopus 로고    scopus 로고
    • MOLDEN a pre- and post processing program of molecular and electronic structure. Available at (accessed January 2012)
    • MOLDEN a pre- and post processing program of molecular and electronic structure. Available at http://www.cmbi.ru.nl/molden/ (accessed January 2012)
  • 44
    • 84859294557 scopus 로고    scopus 로고
    • ACD/ChemSketch 12.0 free download. (accessed January 2012)
    • ACD/ChemSketch 12.0 free download. http://www.brothersoft.com/acd-chemsketch-download-133131.html (accessed January 2012)
  • 45
    • 0141509423 scopus 로고
    • Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z = 11-18
    • McLean, A. D. and Chandler, G. S. 1980. Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z = 11-18. J. Chem. Phys., 72: 5639-48.
    • (1980) J. Chem. Phys , vol.72 , pp. 5639-5648
    • McLean, A.D.1    Chandler, G.S.2
  • 46
    • 26844534384 scopus 로고
    • Self-Consistent Molecular Orbital Methods. 20. Basis set for correlated wave-functions
    • Raghavachari, K., Binkley, J. S., Seeger, R. and Pople, J. A. 1980. Self-Consistent Molecular Orbital Methods. 20. Basis set for correlated wave-functions. J. Chem. Phys., 72: 650-654.
    • (1980) J. Chem. Phys , vol.72 , pp. 650-654
    • Raghavachari, K.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 47
    • 0001689196 scopus 로고    scopus 로고
    • Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
    • Blaudeau, J.-P., McGrath, M. P., Curtiss, L. A. and Radom, L. 1997. Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca. J. Chem. Phys., 107: 5016-5021.
    • (1997) J. Chem. Phys , vol.107 , pp. 5016-5021
    • Blaudeau, J.-P.1    McGrath, M.P.2    Curtiss, L.A.3    Radom, L.4
  • 48
    • 0005867244 scopus 로고
    • Gaussian basis set for molecular wavefunctions containing third-row atoms
    • Wachters, J. H. 1970. Gaussian basis set for molecular wavefunctions containing third-row atoms. J. Chem. Phys., 52: 1033
    • (1970) J. Chem. Phys , vol.52 , pp. 1033
    • Wachters, J.H.1
  • 49
    • 10144223417 scopus 로고
    • Gaussian basis sets for molecular calculations - representation of 3D orbitals in transition-metal atoms
    • Hay, P. J. 1977. Gaussian basis sets for molecular calculations - representation of 3D orbitals in transition-metal atoms. J. Chem. Phys., 66: 4377-4384.
    • (1977) J. Chem. Phys , vol.66 , pp. 4377-4384
    • Hay, P.J.1
  • 50
    • 21544443397 scopus 로고
    • Highly correlated systems: Excitation energies of first row transition metals Sc-Cu
    • Raghavachari, K. and Trucks, G. W. 1989. Highly correlated systems: Excitation energies of first row transition metals Sc-Cu. J. Chem. Phys., 91: 1062-1065.
    • (1989) J. Chem. Phys , vol.91 , pp. 1062-1065
    • Raghavachari, K.1    Trucks, G.W.2
  • 51
    • 84934460107 scopus 로고
    • Compact contracted basis-sets for 3rd-row atoms - GA-KR
    • Binning, R. C. Jr. and Curtiss, L. A. 1990. Compact contracted basis-sets for 3rd-row atoms - GA-KR. J. Comp. Chem., 11: 1206-1216.
    • (1990) J. Comp. Chem , vol.11 , pp. 1206-1216
    • Binning Jr., R.C.1    Curtiss, L.A.2
  • 52
    • 0011414218 scopus 로고
    • Extension of Gaussian-1 (G1) theory to bromine-containing molecules
    • McGrath, M. P. and Radom, L. 1991. Extension of Gaussian-1 (G1) theory to bromine-containing molecules. J. Chem. Phys., 94: 511-516.
    • (1991) J. Chem. Phys , vol.94 , pp. 511-516
    • McGrath, M.P.1    Radom, L.2
  • 55
    • 77951836663 scopus 로고    scopus 로고
    • StatSoft, Kraków, Poland: StatSoft
    • StatSoft. 2006. Elektroniczny podre{ogonek}cznik statystyki PL, Kraków, Poland: StatSoft. http://www.statsoft.pl/textbook/stathome.html
    • (2006) Elektroniczny podre{ogonek}cznik statystyki PL
  • 57
    • 84859311747 scopus 로고    scopus 로고
    • RM1 Semiempirical Molecular Orbital Model. Available at (accessed January 2012)
    • RM1 Semiempirical Molecular Orbital Model. Available at http://www.rm1.sparkle.pro.br/rm1-software/hyperchem (accessed January 2012)
  • 58
    • 33745597056 scopus 로고    scopus 로고
    • RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
    • Rocha, G. B., Freire, R. O., Simas, A. M. and Stewart, J. J.P. 2006. RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J. Comp. Chem., 27(10): 1101-1111.
    • (2006) J. Comp. Chem , vol.27 , Issue.10 , pp. 1101-1111
    • Rocha, G.B.1    Freire, R.O.2    Simas, A.M.3    Stewart, J.J.P.4
  • 59
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
    • Stewart, J. J.P. 2007. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. J. Mol. Mod., 13: 1173-1213.
    • (2007) J. Mol. Mod , vol.13 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 60
    • 0000160445 scopus 로고
    • MNDO calculations on hydrogen bonds. Modified function for core-core repulsion
    • Burstein, K. Y. and Isaew, A. N. 1984. MNDO calculations on hydrogen bonds. Modified function for core-core repulsion. Theor. Chim. Acta., 64: 397-401.
    • (1984) Theor. Chim. Acta , vol.64 , pp. 397-401
    • Burstein, K.Y.1    Isaew, A.N.2
  • 61
    • 11744256643 scopus 로고
    • Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent
    • Tomasi, J. and Persico, M. 1994. Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent. Chem. Rev., 94: 2027-2094.
    • (1994) Chem. Rev , vol.94 , pp. 2027-2094
    • Tomasi, J.1    Persico, M.2
  • 64
    • 0011473607 scopus 로고    scopus 로고
    • CO: Colorado Springs USA. Available at (accessed January 2012)
    • Stewart, J. J.P. "MOPAC." Stewart Computational Chemistry, CO: Colorado Springs. USA. Available at http://OpenMOPAC.net (accessed January 2012)
    • MOPAC. Stewart Computational Chemistry
    • Stewart, J.J.P.1
  • 68
    • 0022135674 scopus 로고
    • Hardness, softness, and the fuki function in the electronic theory of metals and catalysis
    • Yang, W. and Parr, R. G. 1985. Hardness, softness, and the fuki function in the electronic theory of metals and catalysis. Proc. Nat. Acad. Sci., 82: 6723-6726.
    • (1985) Proc. Nat. Acad. Sci , vol.82 , pp. 6723-6726
    • Yang, W.1    Parr, R.G.2
  • 69
    • 0004280030 scopus 로고    scopus 로고
    • Thermochemistry in Gaussian
    • Available at (accessed January 2012)
    • Ochterski, J. W. Thermochemistry in Gaussian. Available at http://www.gaussian.com/g_whitepap/thermo.htm (accessed January 2012).
    • Ochterski, J.W.1
  • 70
    • 0038281434 scopus 로고    scopus 로고
    • Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: Molecular properties from density functional theory orbital energies
    • Zhan, C.-G., Nichols, J. A. and Dixon, D. A. 2003. Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies. J. Phys. Chem. A., 107(20): 4184-4195.
    • (2003) J. Phys. Chem. A , vol.107 , Issue.20 , pp. 4184-4195
    • Zhan, C.-G.1    Nichols, J.A.2    Dixon, D.A.3
  • 72
    • 46849092149 scopus 로고    scopus 로고
    • Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
    • Alparone, A., Librando, V. and Minniti, Z. 2008. Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes. Chem. Phys. Lett., 460: 151-154.
    • (2008) Chem. Phys. Lett , vol.460 , pp. 151-154
    • Alparone, A.1    Librando, V.2    Minniti, Z.3
  • 73
    • 57349187855 scopus 로고    scopus 로고
    • Electronic dipole polarizabilities of polychlorinated dibenzofurans and semiempirical PM6 level performance
    • Alparone, A. and Librando, V. 2009. Electronic dipole polarizabilities of polychlorinated dibenzofurans and semiempirical PM6 level performance. J. Mol. Str. Theochem., 894: 128
    • (2009) J. Mol. Str. Theochem , vol.894 , pp. 128
    • Alparone, A.1    Librando, V.2
  • 74
    • 34249105808 scopus 로고    scopus 로고
    • Application and comparison of different chemometric approaches in QSPR modeling of supercooled liquid vapour pressure for chloronaphthalenes
    • Puzyn, T. and Falandysz, J. 2007. Application and comparison of different chemometric approaches in QSPR modeling of supercooled liquid vapour pressure for chloronaphthalenes. SAR and QSAR Environ. Res., 18: 299-313.
    • (2007) SAR and QSAR Environ. Res , vol.18 , pp. 299-313
    • Puzyn, T.1    Falandysz, J.2
  • 75
    • 47049101357 scopus 로고    scopus 로고
    • Comparison of aqueous solubility estimation for AQUAFAC and the GSE
    • Jain, P., Sepassi, K. and Yalkowsky, S. H. 2008. Comparison of aqueous solubility estimation for AQUAFAC and the GSE. Int. J. Pharm., 360: 122-24.
    • (2008) Int. J. Pharm , vol.360 , pp. 122-124
    • Jain, P.1    Sepassi, K.2    Yalkowsky, S.H.3
  • 76
    • 0035987631 scopus 로고    scopus 로고
    • Estimation of aqueous solubility of organic compounds by using the general solubility equation
    • Ran, Y., He, Y., Yang, G., Johnson, J. L.H. and Yalkowsky, S. H. 2002. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere, 48: 487-509.
    • (2002) Chemosphere , vol.48 , pp. 487-509
    • Ran, Y.1    He, Y.2    Yang, G.3    Johnson, J.L.H.4    Yalkowsky, S.H.5
  • 77
    • 0037498037 scopus 로고    scopus 로고
    • Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method
    • Wegner, J. K. and Zell, A. 2003. Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method. J. Chem. Inf. Comp. Sci., 43: 1077-1084.
    • (2003) J. Chem. Inf. Comp. Sci , vol.43 , pp. 1077-1084
    • Wegner, J.K.1    Zell, A.2
  • 78
    • 69049105286 scopus 로고    scopus 로고
    • Predicting water solubility of congeners: Chloronaphthalenes-A case study
    • Puzyn, T., Mostra{ogonek}g, A., Falandysz, J., Kholod, J. and Leszczyński, J. 2009. Predicting water solubility of congeners: Chloronaphthalenes-A case study. J. Hazard. Mat., 170: 1014-1022.
    • (2009) J. Hazard. Mat , vol.170 , pp. 1014-1022
    • Puzyn, T.1    Mostrag, A.2    Falandysz, J.3    Kholod, J.4    Leszczyński, J.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.