Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants

Simple item page
dc.contributor.authorMota, Estella G. da
dc.contributor.authorDuarte, Mariene H.
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorRamalho, Teodorico C.
dc.contributor.authorFreitas, Matheus P.
dc.date.accessioned2023-02-09T16:57:10Z
dc.date.available2023-02-09T16:57:10Z
dc.date.issued2017
dc.description.abstractBiomagnification of organic pollutants in food webs has been usually associated to hydrophobicity and other molecular descriptors. However, direct information on atoms and substituent positions in a molecular scaffold that most affect this biological property is not straightforward using traditional QSPR techniques. This work reports the QSPR modeling of biomagnification factors (logBMF) of a series of aromatic organochlorine compounds using three MIA-QSPR (multivariate image analysis applied to QSPR) approaches. The MIA-QSPR model based on augmented molecular images (described with atoms represented as circles with sizes proportional to the respective van der Waals radii and having colors numerically proportional to the Pauling's electronegativity) encoded better the logBMF data. The average results for the main statistical parameters used to attest the model's predictability were r2=0.85, q2=0.72 and r2test=0.85. In addition, chemical insights on substituents and respective positions at the biphenyl rings A and B, and dibenzo-p-dioxin and dibenzofuran motifs are given to aid the design of more ecofriendly derivatives.en_US
dc.identifier.citationda Mota, E. G., Duarte, M. H., Barigye, S. J., Ramalho, T. C., & Freitas, M. P. (2017). Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants. Ecotoxicology and Environmental Safety, 135, 130-136.https://doi.org/10.1016/j.ecoenv.2016.09.030en_US
dc.identifier.issn0147-6513
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7701
dc.language.isoenen_US
dc.publisherEcotoxicology and Environmental Safetyen_US
dc.subjectMIA-QSPRen_US
dc.subjectOrganochlorine pollutantsen_US
dc.subjectBiomagnificationen_US
dc.subjectMLRen_US
dc.subjectValidationen_US
dc.titleExploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutantsen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Exploring MIA-QSPR's for the modeling of biomagnification factors.pdf
Size:
475.34 KB
Format:
Adobe Portable Document Format
Description:
Exploring MIA-QSPR's for the modeling of biomagnification factors of aromatic organochlorine pollutants
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Engineering and Technology