The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Bromopropanenitrile(SMILESS: CC(Br)C#N,cas:19481-82-4) is researched.Computed Properties of C24H40N4O4Rh2. The article 《Structure-toxicity relationships for selected halogenated aliphatic chemicals》 in relation to this compound, is published in Environmental Toxicology and Pharmacology. Let’s take a look at the latest research on this compound (cas:19481-82-4).
Toxicity to the ciliate Tetrahymena pyriformis (log (IGC50-1)) for 39 halogen-substituted alkanes, alkanols, and alkanitriles were obtained exptl. Log (IGC50-1) along with the hydrophobic term, log Kow (1-octanol/water partition coefficient) and the electrophilic parameter, Elumo (the energy of the LUMO) were used to develop quant. structure-activity relationships (QSARs). Two strong hydrophobic dependent relationships were obtained: one for the haloalkanes and a second for the haloalcs. The relationship for the haloalkanes [log(IGC50-1) = 0.92 (logKow) -2.58; n = 4, r2 = 0.993, s = 0.063, f = 276, Pr >f = 0.0036] was not different from baseline toxicity. With the rejection of 1,3-dibromo-2-propanol as a statistical outlier, the relationship [log (IGC50-1) = 0.63(log Kow) – 1.18; n = 19, r2 = 0.860, s = 0.274, f = 104, Pr > f = 0.0001] was observed for the haloalcs. No hydrophobicity-dependent model (r2 = 0.165) was observed for the halonitriles. However, an electrophilicity-dependent model [log (IGC50-1) = – 1.245(Elumo) + 0.73; n = 15, r2 = 0.588, s = 0.764, F = 18.6, Pr > f = 0.0009] was developed for the halonitriles. Addnl. anal. designed to examine surface-response modeling of all three chem. classes met with some success. Following rejection of statistical outliers, the plane [log (IGC5p-1) = 0.60(log Kow) – 0.747(Elumo) -0.37; n = 34, r2 = 0.915, s = 0.297, F = 162, Pr > F= 0.0001] was developed. The halogenated alcs. and nitriles tested all had observed toxicity in excess of non-reactive baseline toxicity (non-polar narcosis). This observation along with the complexity of the structure-toxicity relationships developed in this study suggests that the toxicity of haloalcs. and halonitriles is by multiple and/or mixed mechanisms of action which are electro(nucleo)philic in character.
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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI