QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

• Autorzy: Eduardo Castro , Andrey Toropov , Alexandra Nesterova , Ozad Nabiev
• Języki publikacji: EN

Abstrakty

EN

Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.

Słowa kluczowe

EN

Aqueous solubility; polychlorinated biphenyls; QSPR modeling; graph invariants; topological descriptors

• Czasopismo: Open Chemistry
• Rocznik: 2004
• Tom: 2
• Numer: 3
• Strony: 500-523

Daty

wydano

2004-09-01

online

2004-09-01

Twórcy

autor

Eduardo Castro

• INIFTA, Departmento de Química Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diag. 113 y 64, Suc. 4, C.C. 16, 1900, La Plata, Argentina,

autor

Andrey Toropov

• Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan

autor

Alexandra Nesterova

• Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan

autor

Ozad Nabiev

• Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan

Bibliografia

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• [16] P.J. Peruzzo, D.J.G. Marino, E.A. Castro and A.A. Toropov: “Calculation of pK Values of Flavylium Salts from the Optimization of Correlation Weights of Local Graph Invariants”, J. Mol. Struct. THEOCHEM, Vol. 572, (2001), pp. 53–60. http://dx.doi.org/10.1016/S0166-1280(01)00559-0[Crossref]
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• [22] A.A. Toropov, P.R. Duchowicz and E.A. Castro: “Structure-Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants”, Int. J. Mol. Sci., Vol. 2, (2003), pp. 272–283. http://dx.doi.org/10.3390/i4050272[Crossref]
• [23] P.R. Duchowicz, E.A. Castro and A.A. Toropov: “QSPR Modeling of Normal Boiling Points of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting”, J. Arg. Chem. Soc., Vol. 90, (2002), pp. 91–107.
• [24] P.R. Duchowicz, E.A. Castro and A.A. Toropov: “Improved QSPR Analysis of Standard Entropy of Acyclic and Aromatic Compounds Using Optimized Correlation Weights of Linear Graph Invariants”, Comp. Chem., Vol. 26, (2002), pp. 327–332. http://dx.doi.org/10.1016/S0097-8485(01)00121-8[Crossref]

Identyfikatory

DOI

10.2478/BF02476204