Roy, Kunal published the artcileQSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is QSTR extended topochem atom index QSAR model acute toxicity; model acute toxicity aromatic aldehyde Tetrahymena.
Quant. structure-toxicity relationship (QSTR) models were developed in this study using Extended Topochem. Atom (ETA) indexes for a large group of 77 aromatic aldehydes for their acute toxicity against the protozoan ciliate Tetrahymena pyriformis. The ETA models have been compared with those developed using various non-ETA topol. indexes. Attempt was also made to include the n-octanol/water partition coefficient (log Ko/w) as an addnl. descriptor considering the importance of hydrophobicity in toxicity prediction. Thirty different models were developed using different chemometric tools. All the models were validated using internal validation and external validation techniques. The statistical quality of the ETA models was comparable to that of the non-ETA models. The ETA models have shown the important effects of steric bulk, lipophilicity, presence of electroneg. atom containing substituents and functionality of the aldehydic O to the toxicity of the aldehydes. The best ETA model (without using log Ko/w) shows encouraging statistical quality (Qint2 =0.709, Qext2 =0.744). It is interesting to note that some of the topol. models reported here are better in statistical quality than previously reported models using quantum chem. descriptors.
Journal of Hazardous Materials published new progress about Acute toxicity. 286474-59-7 belongs to class chlorides-buliding-blocks, name is 6-Chloro-2-fluoro-3-methylbenzaldehyde, and the molecular formula is C8H6ClFO, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde.
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