Polycyclic aromatic hydrocarbons structure-activity relationship

McCarthy, J.F., Jimenez, B.D., Barbee, T. (1985) Effect of dissolved humic material on accumulation of polycyclic aromatic hydrocarbons structure-activity relationships. Aqua. Toxicol. 7, 15-24. 

Sovadinova, I., Blaha, L., Janosek, J., Hilscherova, K., Giesy, J.P., Jones, P.D. and Holoubek, I. (2006) Cytotoxicity and aryl hydrocarbon receptor-mediated activity of N-heterocydic polycyclic aromatic hydrocarbons structure-activity relationships. Environmental Toxicology and Chemistry, 25, 1291-1297. 

Sovadinova I, Blaha L, Janosek J, Hilscherova K, Giesy JP, Jones PD, et al. Cytotoxicity and aryl hydrocarbon receptor-mediated activity of w-heterocyclic polycyclic aromatic hydrocarbons Structure-activity relationships. Environ Toxicol Chem 2006 25 1291-7. 

De Voogt, P., Van Zijl, G.A., Covers, H., Brinkman, U.A.T. (1990) Reversed-phase TLC and structure-activity relationships of polycyclic (hetero) aromatic hydrocarbons. J. Planar Chromatog.-Mod. TLC 3, 24—33. 

Govers, H., Ruepert, C., Aiking, H. (1984) Quantitative structure-activity relationships for polycyclic aromatic hydrocarbons Correlation between molecular connectivity, physico-chemical properties, bioconcentration and toxicity in Daphnia pulex. Chemosphere 13, 227-236. 

Kosian, P.A., E.A. Makynen, P.D. Monson, D.R. Mount, A. Spacie, O.G. Mekenyan, and G.T. Ankley. 1998. Application of toxicity-based fractionation techniques and structure-activity relationship models for the identification of phototoxic polycyclic aromatic hydrocarbons in sediment pore water. Environ. Toxicol. Chem. 17 1021-1033. 

Yang, S.K. and Silverman, B.D., Polycyclic Aromatic Hydrocarbon Carcinogenesis Structure-Activity Relationships, CRC Press, Inc., Boca Raton, FL, 1988. 

Some structure-activity relationship (SAR) studies have been performed on specific ciasses of ciiemicals, including fluoroquinolones, quinine derivatives, pyrroles, thiophenes and polycyclic aromatic hydrocarbons (PAHs). 

Lampi, M.A., Gurska, J., Huang, X.D., Dixon, D.G. and Greenberg, B.M. (2007) A predictive quantitative structure-activity relationship model for the photoinduced toxicity of polycyclic aromatic hydrocarbons to Daphnia magna with the use of factors for photosensitization and photomodification. Environmental Toxicology and Chemistry/SETAC, 26, 406-415. 

Q. Dai and C. Shi, Kexue Tangbao, 30, 52 (1985). Structure-Carcinogenic Activity Relationship of Alkly-Substituted Polycyclic Aromatic Hydrocarbons by Pattern Recognition by Computer. 

In recent years, three-dimensional quantitative structure biological activity relationship methods known as comparative molecular field analysis (CoMFA) has been applied to construct a 3D-QSRR model for prediction of retention data. The CoMFA 3D-QSRR model is obtained by systematically sampling the steric and electrostatic fields surrounding a set of analyte molecules. Next, the differences in these fields are correlated to the corresponding differences in retention. The CoMFA model was successfully applied to HPLC retention data of polycyclic aromatic hydrocarbons [60]. 

The primary goal of initial studies of the microsomal and purified epoxide-hydrolase catalyzed hydration of arene oxides of polycyclic aromatic hydrocarbons was an attempt to identify structure-activity relationships. To this end, some selected values for the hydration of a series of arene oxides are given in Table 2. One of the more obvious aspects of this study was that there is no apparent relation-... 

Govers, H.A.J. (1990). Prediction of Environmental Behaviour and Effects of Polycyclic Aromatic Hydrocarbons by PAR and QSAR. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology (Karcher, W. and Devillers, J., eds.), Kluwer, Dordrecht (The Netherlands), pp. 411-432. 

Klopman, G. and Raychaudhury, C. (1990). Vertex Indices of Molecular Graphs in Structure-Activity Relationships A Study of the Convulsant-Anticonvulsant Activity of Barbiturates and the Carcinogenicity of Unsubstituted Polycyclic Aromatic Hydrocarbons. J. Chem. Inf ComputSci.,30,12-19. 

Vendrame, R., Braga, R.S., Takahata, Y. and Galvao, D.S. (1999). Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Molecular Descriptors with Principal Component Analysis and Neural Network Methods. J.Chem.lnf. Comput.Sci.,39,1094-1104. 

White KJ, Lysy HH. Holsapple MP. 1985. Immunosuppression by polycyclic aromatic hydrocarbons A structure-activity relationship in B6C3Fi and DBA/2 mice. Immunopharmacology 9 155-164. 

Mopman, G. and Raychaudhury C. (1990) Vertex indices of molecular graphs in structure-activity relationships a study of the convulsant— anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons. /. Chem. Inf. Comput. Sci., 30, 12-19. 

S.N. Krylov, X.-D Huang, L.F. Zeiler, G.D. Dixon, B.M. Greenburg (1997). Mechanistic quantitative structure-activity relationship model for the photoinduced toxicity of polycyclic aromatic hydrocarbons I. Physical model based on chemical kinetics in a two-compartment system. Environ. Toxicol. Chem., 16,2283-2295. 

Covers, H. C., Ruepert, and H, Aiking (1984), Quantitative Structure Activity Relationships for Polycyclic Aromatic Hydrocarbons, Chemosphere 13, 227. 

This chapter reviews the theoretical modelling of polycyclic aromatic hydrocarbons (PAH) and their activated metabolites in the light of the accumulated experimental evidence for their modes of genotoxic action. PAH s form a large class of molecules which are ubiquitous in human environment, i.e., urban air, car exhaust, cigarette smoke or barbecued food, and encompass an immense variety of structural types. It is no surprise that their structure-property relationships have been of continuous interest to theoreticians. In fact, PAH s have served as the testing field for many of the approximations used in MO and VB calculations [32-39]. 

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