Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans.
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.
Luco
J M
JM
Laboratorio de Alimentos, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Argentina.
Gálvez
J
J
García-Domenech
R
R
de Julián-Ortiz
J V
JV
D000818:Animals; D001572:Benzofurans / Q000633:toxicity*; D006528:Carcinoma, Hepatocellular / Q000139:chemically induced; D019363:Cytochrome P-450 CYP1A1 / Q000378:metabolism; D004147:Dioxins / Q000633:toxicity*; D004195:Disease Models, Animal; D015195:Drug Design; D004785:Environmental Pollutants / Q000633:toxicity; D016018:Least-Squares Analysis; D016014:Linear Models; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D015999:Multivariate Analysis; D009374:Neoplasms, Experimental / Q000139:chemically induced; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D015203:Reproducibility of Results; D012989:Soil Pollutants / Q000633:toxicity
D001572:Benzofurans; D004147:Dioxins; D004785:Environmental Pollutants; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants; C023614:dibenzofuran; D019363:Cytochrome P-450 CYP1A1