Studies on Quantitative Structure-Toxicity Relationship of Alcohols, Phenols, Ethers, Ketones and Esters

Prediction of toxicity of phenols and anilines to algae by quantitative structure-activity relationship.

OBJECTIVE To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model, and predict the toxicity using quantitative structure-activity relationship (QSAR) method. METHODS Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. The energy of the lowest unoccupied molecular orbital (E(LUMO)) and...

Equilibrium 2H/1H fractionations in organic molecules. Part II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers

Equilibrium H/H fractionation factors (aeq) for various H positions in alkanes, alkenes, ketones, carboxylic acids, esters, alcohols, and ethers were calculated between 0 and 100 C using vibrational frequencies from ab initio QM calculations (B3LYP/6-311G ). Results were then corrected using a temperature-dependent linear calibration curve based on experimental data for Ha in ketones (Wang et a...

Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure—Property Relationship Studies

This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, th...

Selective conversion of alcohols and phenols to tetrahydropyranyl ethers catalyzed with N-chlorosaccharin under mild and solvent-free conditions

An efficient method is described for the mild and rapid tetrahydropyranylation of alcohols and phenols using a catalytic amount of N-chlorosaccharin (1 mol %) and 3, 4-dihydro-2H-pyran under solvent-free condition at room temperature. Benzylic alcohols and phenols containing electron withdrawing or donating groups in various positions of phenyl ring, cinamyl alcohol, primary, ...

Structure—antimicrobial Activity Relationship Comparing a New Class of Antimicrobials, Silanols, to Alcohols and Phenols