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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1023/b:modi.0000047487.23710.c6 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Sensitivity study of an OCDD environmental fate screening model in soils in the presence of PCP wood-preserving oil.
Chemosphere
August 2008
NSERC Industrial Chair in Site Remediation and Management, Department of Chemical Engineering, Ecole Polytechnique de Montréal, P.O. Box 6079, Montreal, Que., Canada H3C 3A7.
In order to better understand the fate of polychloro dibenzo-p-dioxins and furans (PCDD/Fs) in soils around pentachlorophenol (PCP) treated poles, a model was developed to assess the influence of wood-preserving oil and PCP on the vertical migration of octachloro-dibenzo-p-dioxin (OCDD). Simulations were performed for three soil types: sand, clay and organic. OCDD fate was modeled in the absence of co-contaminant and in the presence of oil with or without 5% (w/w) PCP.
View Article and Find Full Text PDFStructural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans.
Mol Divers
May 2005
Laboratorio de Alimentos, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Argentina.
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.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!