Related Experiment Video
Updated: Jun 12, 2026

A New Straightforward Method for Lipophilicity (logP) Measurement using 19F NMR Spectroscopy
Published on: January 30, 2019
Determination and prediction of octanol-air partition coefficients of hydroxylated and methoxylated polybrominated
Hongxia Zhao1, Qing Xie, Feng Tan
1Key Laboratory of Industrial Ecology and Environmental Engineering, MOE, Dalian University of Technology, Dalian 116024, China. hxzhao@dlut.edu.cn
Abstract:
The octanol-air partition coefficient (K(OA)) of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) and 10 methoxylated polybrominated diphenyl ethers (MeO-PBDEs) were measured as a function of temperature using a gas chromatographic retention time technique. At room temperature (298.15K), log K(OA) ranged from 8.30 for monobrominated OH/MeO-PBDEs to 13.29 for hexabrominated OH/MeO-PBDEs. The internal energies of phase change from octanol to air (Delta(OA)U) for 29 OH/MeO-PBDE congeners ranged from 72 to 126 kJ mol(-1). Using partial least-squares (PLS) analysis, a statistically quantitative structure-property relationship (QSPR) model for logK(OA) of OH/MeO-PBDE congeners was developed based on the 16 fundamental quantum chemical descriptors computed by PM3 Hamiltonian, for which the Q(cum)(2) was about 0.937. The molecular weight (Mw) and energy of the lowest unoccupied molecular orbital (E(LUMO)) were found to be main factors governing the log K(OA).
More Related Videos
07:05Microwave-Assisted Extraction of Phenolic Compounds and Antioxidants for Cosmetic Applications Using Polyol-Based Technology
Published on: August 23, 2024
05:47In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Related Concept Videos
Physical Properties of Ethers
An ether molecule has a net dipole moment due to the polarity of C–O bonds. Subsequently, boiling points of ethers are lower than those of alcohols of comparable molecular weight and slightly higher than those of hydrocarbons of comparable molecular weight (Table 1).
Ethers can act as hydrogen bond acceptors, making them more water-soluble than hydrocarbons, but since ethers cannot act as hydrogen bond donors, they are much less soluble in water than alcohols. Ethers are considered...
Factors Affecting Dissolution: Drug pKa, Lipophilicity and GI pH
A drug's pKa and the pH of the gastrointestinal (GI) tract play crucial roles in drug...
Physical Properties of Alcohols and Phenols
Alcohols possess a higher boiling point than aliphatic hydrocarbons of similar...
Regioselectivity of Electrophilic Additions-Peroxide Effect
Acidity and Basicity of Alcohols and Phenols
Extraction: Partition and Distribution Coefficients
For extracting a solute from an aqueous phase into an organic...