6533b854fe1ef96bd12af4c8
RESEARCH PRODUCT
Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans
J.v. De Julián-ortizRamón García-domenechJ. M. LucoJorge Galvezsubject
Multivariate statisticsCarcinoma HepatocellularPolychlorinated DibenzodioxinsRelative toxicityQuantitative Structure-Activity RelationshipLatent variableDioxinsCatalysisInorganic ChemistryToxicologyComputational chemistryDrug DiscoveryLinear regressionCytochrome P-450 CYP1A1AnimalsSoil PollutantsLeast-Squares AnalysisPhysical and Theoretical ChemistryMolecular BiologyBenzofuransModels StatisticalChemistryOrganic ChemistryReproducibility of Resultsfood and beveragesNeoplasms ExperimentalGeneral MedicineModels TheoreticalRatsDisease Models AnimalModels ChemicalDrug DesignMultivariate AnalysisLinear ModelsEnvironmental PollutantsMultiple linear regression analysisInformation Systemsdescription
Multivariate models are reported that can predict the relative toxicity of compounds with severe environmental impact, namely polychloro dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs). Multiple linear regression analysis (MLR) and partial least square projections of latent variables (PLS) show the usefulness of graph-theoretical descriptors, mainly topological charge indices (TCIs), in these series. The general trends of the group are correctly reproduced and better results are presented than have previously been published. In general, the more toxic compounds exhibit more symmetric molecular structures.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-12-23 | Molecular Diversity |