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

dc.creatorCastro, Eduardo Alberto
dc.creatorToropov, Andrey A.
dc.creatorNesterova, Alexandra I.
dc.creatorNabiev, Ozad M.
dc.date2004
dc.date2019-10-30T16:33:04Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/84407
dc.identifierissn:1644-3624
dc.descriptionAqueous 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.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.descriptionFacultad de Ciencias Exactas
dc.formatapplication/pdf
dc.format500-523
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectCiencias Exactas
dc.subjectQuímica
dc.subjectAqueous solubility
dc.subjectGraph invariants
dc.subjectPolychlorinated biphenyls
dc.subjectQSPR modeling
dc.subjectTopological descriptors
dc.titleQSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
dc.typeArticulo
dc.typeArticulo


Este ítem pertenece a la siguiente institución