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dc.contributor.authorCao, Qimingen_US
dc.contributor.authorGarib, Vernonen_US
dc.contributor.authorYu, Jimmyen_US
dc.contributor.authorConnell, Desen_US
dc.contributor.authorCampitelli, Marcen_US
dc.date.accessioned2017-05-03T14:28:45Z
dc.date.available2017-05-03T14:28:45Z
dc.date.issued2009en_US
dc.date.modified2010-06-29T06:45:45Z
dc.identifier.issn00456535en_US
dc.identifier.doi10.1016/j.chemosphere.2009.03.045en_AU
dc.identifier.urihttp://hdl.handle.net/10072/28606
dc.description.abstractA quantitative structure-property relationships (QSPR) study was carried out for 17 steroidal compounds using calculated molecular descriptors and measured properties. The utility of calculated molecular descriptors and properties was evaluated and improved in some instances by subgroup classification of these 17 compounds into estrogens and androgens. The calculated values for the octanol-water partition coefficient (log Kow) were found to be in good agreement with the measured values for all 17 compounds, whilst good agreement between the calculated and measured values for aqueous solubility (log S) was found only for the subgroup of androgens. Good linear relationships (R2P0.782) were found between measured log Kow values and three molecular descriptors (log FOSA, hydrophobic component of the total solvent accessible surface area; log FISA, hydrophilic component of the total solvent accessible area and log PSA, Van de Waals surface area of polar nitrogen and oxygen atoms). For the measured log S values, only weak correlations with molecular descriptors were observed (R2P0.505). The coefficient of log S in the relationship with the hydrophobic parameter (log FOSA) was negative but positive with the hydrophilic parameters (log FISA and log PSA). Conversely with log Kow the opposite was found. These observations are in accord with the effects of molecular polarity on aqueous solubility.en_US
dc.description.peerreviewedYesen_US
dc.description.publicationstatusYesen_AU
dc.languageEnglishen_US
dc.language.isoen_AU
dc.publisherPergamon Pressen_US
dc.publisher.placeOxford, UKen_US
dc.relation.ispartofstudentpublicationYen_AU
dc.relation.ispartofpagefrom453en_US
dc.relation.ispartofpageto459en_US
dc.relation.ispartofjournalChemosphereen_US
dc.relation.ispartofvolume76en_US
dc.rights.retentionYen_AU
dc.subject.fieldofresearchEnvironmental Chemistry (incl. Atmospheric Chemistry)en_US
dc.subject.fieldofresearchcode039901en_US
dc.titleQuantitative structure–property relationships (QSPR) for steroidal compounds of environmental importanceen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Peer Reviewed (HERDC)en_US
dc.type.codeC - Journal Articlesen_US
gro.facultyGriffith Sciences, Griffith School of Environmenten_US
gro.date.issued2009
gro.hasfulltextNo Full Text


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