Colombo, Andrea published the artcileThe proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity, Application of 2,4-Dichlorobenzamide, the publication is Chemosphere (2008), 72(5), 772-780, database is CAplus and MEDLINE.
One of the challenges in the field of quant. structure-activity relationship (QSAR) anal. is the correct classification of a chem. compound to an appropriate model for the prediction of activity. Thus, in previous studies, compounds have been divided into distinct groups according to their mode of action or chem. class. In the current study, theor. mol. descriptors were used to divide 568 organic substances into subsets with toxicity measured for the 96-h lethal median concentration for the Fathead minnow (Pimephales promelas). Simple constitutional descriptors such as the number of aliphatic and aromatic rings and a quantum chem. descriptor, maximum bond order of a carbon atom divide compounds into nine subsets. For each subset of compounds the automatic forward selection of descriptors was applied to construct QSAR models. Significant correlations were achieved for each subset of chems. and all models were validated with the leave-one-out internal validation procedure (R2cv ≈ 0.80). The results encourage to consider this alternative way for the prediction of toxicity using QSAR subset models without direct reference to the mechanism of toxic action or the traditional chem. classification.
Chemosphere published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Application of 2,4-Dichlorobenzamide.
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