Wang, Chia-Chi published the artcileA machine learning-driven approach for prioritizing food contact chemicals of carcinogenic concern based on complementary in silico methods, Recommanded Product: 4-Hydroxy-3-tert-butylanisole, the main research area is food contact chems toxicogenomics machine learning QSAR; Food contact chemical; Machine learning; Quantitative structure-activity relationship; Structural alert; Toxicogenomics; Weight-of-evidence.
Carcinogenicity is one of the most critical endpoints for the risk assessment of food contact chems. (FCCs). However, the carcinogenicity of FCCs remains insufficiently investigated. To fill the data gap, the application of standard exptl. methods for identifying chems. of carcinogenic concerns from a large set of FCCs is impractical due to their resource-intensive nature. In contrast, computational methods provide an efficient way to quickly screen chems. with carcinogenic potential for subsequent exptl. validation. Since every model was developed based on a limited number of training samples, the use of single models for carcinogenicity assessment may not cover the complex mechanisms of carcinogenesis. This study proposed a novel machine learning-based weight-of-evidence (WoE) model for prioritizing chem. carcinogenesis. The WoE model can nonlinearly integrate complementary computational methods of structural alerts, quant. structure-activity relationship models and in silico toxicogenomics models into a WoE-score. Compared to the best single method, the WoE model gained 8% and 19.7% improvement in the area under the receiver operating characteristic curve (AUC) value and chem. coverage, resp. The prioritization of 1623 FCCs concludes 44 chems. of high carcinogenic concern. The machine learning-based WoE approach provides a fast and comprehensive way for prioritizing chems. of carcinogenic concern.
Food and Chemical Toxicology published new progress about Carcinogenicity. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Recommanded Product: 4-Hydroxy-3-tert-butylanisole.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem