Lavado, Giovanna J. published the artcileZebrafish AC50 modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo, Name: Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, the main research area is Danio developmental toxicity QSAR model; AC(50); Classification; Developmental toxicity; In silico aquatic toxicology; QSAR; Regression; Zebrafish embryo.
Developmental toxicity refers to the occurrence of adverse effects on a developing organism as a consequence of exposure to hazardous chems. The assessment of developmental toxicity has become relevant to the safety assessment process of chems. The zebrafish embryo developmental toxicol. assay is an emerging test used to screen the teratogenic potential of chems. and it is proposed as a promising test to replace teratogenic assays with animals. Supported by the increased availability of data from this test, the developmental toxicity assay with zebrafish has become an interesting endpoint for the in silico modeling. The purpose of this study was to build up quant. structure-activity relationship (QSAR) models. In this work, new in silico models for the evaluation of developmental toxicity were built using a well-defined set of data from the ToxCast Phase I chem. library on the zebrafish embryo. Categorical and continuous QSAR models were built by gradient boosting machine learning and the Monte Carlo technique resp., in accordance with Organization for Economic Co-operation and Development principles and their statistical quality was satisfactory. The classification model reached balanced accuracy 0.89 and Matthews correlation coefficient 0.77 on the test set. The regression model reached correlation coefficient R2 0.70 in external validation and leave-one-out cross-validated Q2 0.73 in internal validation.
Ecotoxicology and Environmental Safety published new progress about Danio rerio. 21829-25-4 belongs to class pyridine-derivatives, name is Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, and the molecular formula is C17H18N2O6, Name: Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.