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

• Authors: Eduardo Castro , Andrey Toropov , Alexandra Nesterova , Ozad Nabiev
• Languages of publication: EN

Abstracts

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.

Keywords

EN

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

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2004
• Volume: 2
• Issue: 3
• Pages: 500-523

Dates

published

1 - 9 - 2004

online

1 - 9 - 2004

Contributors

author

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

author

Andrey Toropov

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

author

Alexandra Nesterova

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

author

Ozad Nabiev

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

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Identifiers

DOI

10.2478/BF02476204