Cheng, Feixiong published the artcileIn Silico Assessment of Chemical Biodegradability, COA of Formula: C22H38O2, the publication is Journal of Chemical Information and Modeling (2012), 52(3), 655-669, database is CAplus and MEDLINE.
Biodegradation is the principal environmental dissipation process. Due to a lack of comprehensive exptl. data, high study cost and time-consuming, in silico approaches for assessing the biodegradable profiles of chems. are encouraged and is an active current research topic. We developed in-silico methods to estimate chem. biodegradability in the environment. At SST, 1440 diverse compounds tested under the Japanese Ministry of International Trade and Industry (MI-TI) protocol were used. Four different methods (support vector machine, k-nearest neighbor, naive B-ayes, and CU.5 decision tree) were used to build the combinatorial classification probability models of ready vs. not ready biodegradability using physicochem. descriptors and fingerprints sep. The overall predictive accuracies of the best models were >80% for the external test set of 164 diverse compounds Some privileged substructures were further identified for ready or not ready biodegradable chems. by combining information gain and substructure fragment anal. Here, 27 new predicted chems. were selected for exptl. assay through the Japanese MI-TI test protocols, which validated that all 27 compounds were predicted correctly. The predictive accuracies of our models outperform the commonly used software of the E-PI Suite. Our study provided critical tools for early assessment of biodegradability of new organic chems. in environmental hazard assessment.
Journal of Chemical Information and Modeling published new progress about 903-19-5. 903-19-5 belongs to alcohols-buliding-blocks, auxiliary class Benzene,Phenol, name is 2,5-Bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol, and the molecular formula is C22H38O2, COA of Formula: C22H38O2.
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