Netzeva, Tatiana I. published the artcileQSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data, Recommanded Product: 6-Chloro-2-fluoro-3-methylbenzaldehyde, the main research area is aldehyde lipophilicity electrophlicity structure aquatic toxicity.
The aim of the study was to develop quant. structure-activity relationships (QSARs) for a large group of 77 aromatic aldehydes tested for acute toxicity to the ciliate Tetrahymena pyriformis using mechanistically interpretable descriptors. The resulting QSARs revealed that the 1-octanol/water partition coefficient (log Kow), is the most important descriptor of aldehyde aquatic toxic potency. The model with log Kow was improved by adding electronic descriptor (the maximum acceptor superdelocalizability in a mol.-Amax) based on calculations with the semi-empirical AM1 model. The 2 descriptors reflect the 2 main processes responsible for demonstration of acute aquatic toxicity, namely penetration through cell membranes (log K ow) and interaction with the biomacromols. (Amax) into the cells. Results showed that generally the studied group of aldehydes could be modeled by this simple 2-descriptor approach. However, the group of 2- and/or 4-hydroxylated aldehydes demonstrates enhanced toxicity compared to the other aldehydes. Transformation to quinone-like structures is proposed as the explanation for this enhanced potency. The 2- and/or 4-hydroxylated aldehydes are modeled successfully by [log(1/IGC50) = 0.540(0.038) log Kow + 8.30(2.88)Amax – 3.11(0.92), n = 25, R2 = 0.916, R2CV = 0.896 , s = 0.141, F = 120], while the other aldehydes are modeled by the relationship [log(1/IGC50) = 0.583 (0.034)log Kow + 9.80(2.62)Amax – 4.04 (0.85), n = 52, R2 = 0.864, R2CV = 0.844, s = 0.203, F = 156], which is similar to the general benzene model.
Chemosphere published new progress about Aquatic 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.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics