Vorberg, Susann; Tetko, Igor V. published an article in 2014, the title of the article was Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).Formula: C9H21N3O3 And the article contains the following content:
Biodegradability describes the capacity of substances to be mineralized by free-living bacteria. It is a crucial property in estimating a compound’s long-term impact on the environment. The ability to reliably predict biodegradability would reduce the need for laborious exptl. testing. However, this endpoint is difficult to model due to unavailability or inconsistency of exptl. data. Our approach makes use of the Online Chem. Modeling Environment (OCHEM) and its rich supply of machine learning methods and descriptor sets to build classification models for ready biodegradability. These models were analyzed to determine the relationship between characteristic structural properties and biodegradation activity. The distinguishing feature of the developed models is their ability to estimate the accuracy of prediction for each individual compound The models developed using seven individual descriptor sets were combined in a consensus model, which provided the highest accuracy. The identified overrepresented structural fragments can be used by chemists to improve the biodegradability of new chem. compounds The consensus model, the datasets used, and the calculated structural fragments are publicly available at http://ochem.eu/article/31660. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Formula: C9H21N3O3
The Article related to computational modeling biodegradability carboxylic acid ester primary alc, outlier detection, ready biodegradability, structural and functional interpretation, Pharmacology: Structure-Activity and other aspects.Formula: C9H21N3O3
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Alcohols – Chemistry LibreTexts