SAR and QSAR modeling of endocrine disruptors.
A number of xenobiotics by mimicking natural hormones can disrupt crucial functions in wildlife and humans. These chemicals termed endocrine disruptors are able to exert adverse effects through a variety of mechanisms. Fortunately, there is a growing interest in the study of these structurally diverse chemicals mainly through research programs based on in vitro and in vivo experimentations but also by means of SAR and QSAR models. The goal of our study was to retrieve from the literature all the papers dealing with structure-activity models on endocrine disruptor xenobiotics. A critical analysis of these models was made focusing our attention on the quality of the biological data, the significance of the molecular descriptors and the validity of the statistical tools used for deriving the models. The predictive power and domain of application of these models were also discussed.
Devillers
J
J
CTIS, 3 Chemin de la Gravière, 69140 Rillieux La Pape, France. j.devillers@ctis.fr
Marchand-Geneste
N
N
Carpy
A
A
Porcher
J M
JM
D052244:Endocrine Disruptors / Q000737:chemistry* / Q000633:toxicity; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011944:Receptors, Androgen / Q000737:chemistry; D018336:Receptors, Aryl Hydrocarbon / Q000737:chemistry; D011960:Receptors, Estrogen / Q000737:chemistry; D011980:Receptors, Progesterone / Q000737:chemistry; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry / Q000633:toxicity
D052244:Endocrine Disruptors; D011944:Receptors, Androgen; D018336:Receptors, Aryl Hydrocarbon; D011960:Receptors, Estrogen; D011980:Receptors, Progesterone; D015262:Xenobiotics