Kritikos, Nikolaos published the artcileQuantitative structure-chemiluminescence intensity relationships of 4-substituted phenols acting as luminol signal enhancers, Computed Properties of 23351-09-9, the publication is Chemometrics and Intelligent Laboratory Systems (2015), 478-484, database is CAplus.
The addition of a forth compound into this system has been thoroughly explored over the years, namely an enhancer promoting potency in the signal attained. Improvements in this regard serve to increase sensitivity and applicability of various biochem. methods. Studies exploring the ability of compounds to act as enhancers have proposed several chem. groups as possible candidates, amongst which 4-substituted phenols have been widely employed. Although some studies have explored the effect of the substituent on enhancer potency, no quant. structure – property relationships employing mol. descriptors for this group of compounds have been presented. Current study provides two such cross- and externally validated models, constructed by the projection to latent structures by means of partial least squares (PLS) multivariate linear regression method: i) a PLS-DA model contributing to the classification of such compounds into classes (relative to the signal), and ii) a PLS model for predicting the signal acquired. Validation was based on statistical metrics Q2ext(F3) for the test set and Roy’s metrics r2m(Av) & r2m(δ), assessing both predictive stability and internal validity. Applied in tandem, those models can assist in the recognition of available compounds as potential enhancers or inspire the synthesis of novel analogs. The significance of some characteristics governing the compounds’ behavior are also discussed based on the mol. descriptors chosen.
Chemometrics and Intelligent Laboratory Systems published new progress about 23351-09-9. 23351-09-9 belongs to alcohols-buliding-blocks, auxiliary class Pyrrole,Benzene,Alcohol, name is 4-(1H-Pyrrol-1-yl)phenol, and the molecular formula is C10H9NO, Computed Properties of 23351-09-9.
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