QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants-Reference-Cited by-同舟云学术

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

Published:2004-09-01 Issue:3 Volume:2 Page:500-523
ISSN:2391-5420
Container-title:Open Chemistry
language:
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Author:

Castro Eduardo¹,Toropov Andrey²,Nesterova Alexandra²,Nabiev Ozad²

Affiliation:

1. 1INIFTA, 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

2. 2Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan

Abstract

AbstractAqueous 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.

Publisher

Walter de Gruyter GmbH

Subject

Materials Chemistry,General Chemistry

Link

http://link.springer.com/content/pdf/10.2478/BF02476204.pdf

Reference24 articles.

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