Chen, Xingmei; Dang, Limin; Yang, Hai; Huang, Xianwei; Yu, Xinliang published the artcile< Machine learning-based prediction of toxicity of organic compounds towards fathead minnow>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is SAR Pimephales promelas organic compound toxicity machine learning.
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
RSC Advances published new progress about Genetic algorithm. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics