So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Chen, Xingmei; Dang, Limin; Yang, Hai; Huang, Xianwei; Yu, Xinliang researched the compound: 2,3-Dibromo-1-propanol( cas:96-13-9 ).Name: 2,3-Dibromo-1-propanol.They published the article 《Machine learning-based prediction of toxicity of organic compounds towards fathead minnow》 about this compound( cas:96-13-9 ) in RSC Advances. Keywords: SAR Pimephales promelas organic compound toxicity machine learning. We’ll tell you more about this compound (cas:96-13-9).
Predicting the acute toxicity of a large dataset of diverse chems. against fathead minnows (Pimephales promelas) is challenging. In this paper, 963 organic compounds with acute toxicity towards fathead minnows were split into a training set (482 compounds) and a test set (481 compounds) with an approx. ratio of 1 : 1. Only six mol. descriptors were used to establish the quant. structure-activity/toxicity relationship (QSAR/QSTR) model for 96 h pLC50 through a support vector machine (SVM) along with genetic algorithm. The optimal SVM model (R2 = 0.756) was verified using both internal (leave-one-out cross-validation) and external validations. The validation results (qint2 = 0.699 and qext2 = 0.744) were satisfactory in predicting acute toxicity in fathead minnows compared with other models reported in the literature, although our SVM model has only six mol. descriptors and a large data set for the test set consisting of 481 compounds
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem