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dc.contributor.author
Saavedra Reyes, Laura Marcela
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dc.contributor.author
Duchowicz, Pablo Román
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dc.date.available
2022-09-30T10:53:13Z
dc.date.issued
2021-11
dc.identifier.citation
Saavedra Reyes, Laura Marcela; Duchowicz, Pablo Román; Predicting zebrafish (Danio rerio) embryo developmental toxicity through a non-conformational QSAR approach; Elsevier; Science of the Total Environment; 796; 11-2021; 1-9
dc.identifier.issn
0048-9697
dc.identifier.uri
http://hdl.handle.net/11336/171162
dc.description.abstract
For many years, the frequent use of synthetic chemicals in the manufacture of veterinary drugs and plague control products has raised negative effects on human health and other non-target organisms, promoting the need to employ a practical and suitable methodology for early risk identification of several thousand commercial compounds. The zebrafish (Danio rerio) embryo has been emerged as one sustainable animal model for measuring developmental toxicity, an endpoint that is included in the regulatory procedures to approve chemicals, avoiding conventional and costly toxicity assays based on animal testing. In this context, the Quantitative Structure-Activity Relationships (QSAR) theory is applied to develop a predictive model based on a well-defined zebrafish embryo developmental toxicity database reported by the ToxCast™ Phase I chemical library of the Environmental Protection Agency (U.S. EPA). By means of four freely available softwares, a set with 28,038 non-conformational descriptors that encode the largest amount of permanent structural features are readily calculated. The Replacement Method (RM) variable subset selection technique provided the best regression models. Thereby, a linear QSAR model with proper statistical quality (Rtrain2 = 0.64, RMSEtrain = 0.49) is established in agreement with the Organization for Economic Co-operation and Development principles, accomplishing each internal (loo, l15 % o, VIF and Y-randomization) and external (Rtest2,Rm2, QF12, QF22, QF32 and CCC) validation criterion. The present QSAR approach provides a useful computational tool to estimate zebrafish developmental toxicity of new, untasted or hypothetical compounds, and it can contribute to the general lack of QSAR models in the literature to predict this endpoint.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DEVELOPMENTAL TOXICITY
dc.subject
FREELY AVAILABLE SOFTWARE
dc.subject
NON-CONFORMATIONAL DESCRIPTORS
dc.subject
QSAR APPROACH
dc.subject
ZEBRAFISH EMBRYOS
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Predicting zebrafish (Danio rerio) embryo developmental toxicity through a non-conformational QSAR approach
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-20T10:50:55Z
dc.journal.volume
796
dc.journal.pagination
1-9
dc.journal.pais
Países Bajos
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dc.description.fil
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
Science of the Total Environment
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.scitotenv.2021.148820
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