Prediction of Aquatic Toxicity of Benzene Derivatives using Molecular Descriptor from Atomic Weighted Vectors.

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dc.contributor.authorMartínez-López, Yoan
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorMartínez-Santiago, Oscar
dc.contributor.authorCastillo-Garit, Juan A.
dc.date.accessioned2023-02-09T12:39:23Z
dc.date.available2023-02-09T12:39:23Z
dc.date.issued2017
dc.description.abstractSeveral descriptors from atom weighted vectors are used in the prediction of aquatic toxicity of set of organic compounds of 392 benzene derivatives to the protozoo ciliate Tetrahymena pyriformis (log(IGC50)−1). These descriptors are calculated using the MD-LOVIs software and various Aggregation Operators are examined with the aim comparing their performances in predicting aquatic toxicity. Variability analysis is used to quantify the information content of these molecular descriptors by means of an information theory-based algorithm. Multiple Linear Regression with Genetic Algorithms is used to obtain models of the structure–toxicity relationships; the best model shows values of Q2=0.830 and R2=0.837 using six variables. Our models compare favorably with other previously published models that use the same data set. The obtained results suggest that these descriptors provide an effective alternative for determining aquatic toxicity of benzene derivatives. :en_US
dc.identifier.citationMartínez-López, Y., Barigye, S. J., Martínez-Santiago, O., Marrero-Ponce, Y., Green, J., & Castillo-Garit, J. A. (2017). Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors. Environmental toxicology and pharmacology, 56, 314-321.https://doi.org/10.1016/j.etap.2017.10.006en_US
dc.identifier.issn1382-6689
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7670
dc.language.isoenen_US
dc.publisherEnvironmental toxicology and pharmacologyen_US
dc.subjectAggregation operatoren_US
dc.subjectAquatic toxicityen_US
dc.subjectAtom weighted vectoren_US
dc.subjectMolecular descriptoren_US
dc.subjectMultiple linear regressionen_US
dc.subjectVariability analysisen_US
dc.titlePrediction of Aquatic Toxicity of Benzene Derivatives using Molecular Descriptor from Atomic Weighted Vectors.en_US
dc.typeArticleen_US
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