Whang, T.-J.; Wang, Y.-T.; Wu, Y.-P.; Wang, Y.-S.; Tsai, M.-C.; Huang, D.-S. published the artcile< Assessment of baseline toxicity of mono-cyclic aromatic compounds by Pseudomonas initial oxygen uptake assay>, Computed Properties of 112-63-0, the main research area is QSAR mono cyclic aromatic compound toxicity hydrophobicity electrophilicity.
The objective of this study was to develop quant. structure-activity relationships (QSARs) for the toxicity of mono-cyclic aromatic compounds in the Pseudomonas putida initial oxygen uptake assay. The QSARs were developed using response-surface based on descriptors for chem. hydrophobicity (log P) and electrophilicity (LUMO). The model (± 0.011)log P-0.389(± 0.013)LUMO-2.131(± 0.031);,R2 = 0.941,R2adj = 0.940, s= 0.119,F= 1206 led the authors to conclude that the polar and non-polar narcotics were statistically indistinguishable. Pentafluorophenol, pentachlorophenol and most dinitrophenols classified as weak acid respiratory uncouplers in literature fit well into this model when they were treated as their corresponding phenoxides. This latter result suggests that the action mechanism of these phenols should be reevaluated.
SAR and QSAR in Environmental Research published new progress about Aromatic compounds Role: ADV (Adverse Effect, Including Toxicity), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics