Schultz, T. Wayne published the artcileEffect of substituent size and dimensionality on potency of phenolic xenoestrogens evaluated with a recombinant yeast assay, Application In Synthesis of 50670-76-3, the publication is Environmental Toxicology and Chemistry (2000), 19(11), 2637-2642, database is CAplus.
Estrogenicity was assessed using the Saccharomyces cerevisiae-based Lac-Z reporter assay and was reported as the logarithm of the inverse of the 50% molar β-galactosidase activity (log[EC50-1]). Previous studies indicated that the position, size, and shape of the nonphenolic moiety of xenoestrogens affects potency. In an effort to quantify the relationship between the size and shape of the nonphenolic moiety and estrogenic potency, a series of primarily hydrocarbon, para-substituted phenols were evaluated. There is a general trend of increase in estrogenicity with increased substituent size. Attempts were made to correlate estrogenic activity with a variety of mol. parameters. These parameters included two-dimensional mol. connectivity and other topol. indexes, MO properties and other assorted steric properties, as well as hydrophobicity. Regression anal. revealed that hydrophobicity, because of its colinearity with size, was moderately correlated with estrogenic activity (radj2 = 0.431). Among the parameters describing the bulk and/or shape of the mol., the second-order path mol. connectivity for the substituent (2χp(sub)) was the single best parameter correlated with estrogenicity. It modeled activity by the relationship log(EC50-1) = 0.925(2χp(sub)) + 3.47;, s = 0.37, radj2 = 0.868, f = 179,. In this model, the active chem. domain is defined by the presence of the para-phenolic ring, while the potency is quantified by the values of the substituent connectivity index. A comparison of 3-, 5-, and 7-d estrogenicity and potency ratio, as compared with 17-β-estradiol, showed some compounds that were not active after the third day but that were active on the fifth and seventh days of exposure. Potency varied with length of exposure, but the potency ratio did not change. These results suggest that activity with this assay should be reported after 5 d of exposure.
Environmental Toxicology and Chemistry published new progress about 50670-76-3. 50670-76-3 belongs to esters-buliding-blocks, auxiliary class Benzene,Phenol,Ester, name is Ethyl 4′-hydroxy-[1,1′-biphenyl]-4-carboxylate, and the molecular formula is C7H10BNO3, Application In Synthesis of 50670-76-3.
Referemce:
https://en.wikipedia.org/wiki/Ester,
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