Related Experiment Video
Updated: Sep 26, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Use of partition coefficients to predict mixture toxicity
Zhifen Lin1, Ping Shi, Shixiang Gao
1Laboratory of Tropical Marine Environmental Dynamics, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou 510301, People's Republic of China. lzhifen@yahoo.com
Abstract:
By using the C(18)-Empore disks/water partition coefficient (K(MD)) to describe the toxicity of 50 mixed halogenated benzenes to Photobacterium phosphoreum, an approach is proposed in this study. Application of the approach to the 15 other related mixtures prove the predictive capability of this K(MD)-based approach, due to the consistency between the predicted toxicity and the observed ones with r(2)=0.929, SE=0.104, F=169.513 at P<0.001. Further analysis of this approach finds that, for the mixtures, although the toxicity is highly correlated with their hydrophobicity, this correlation is free from the range difference of the hydrophobicity, the ratio or the number of the individual chemicals. These analysis results suggest that this K(MD)-based approach is able to predict the toxicity of mixture pollutants in wastewater.
Related Concept Videos
Extraction: Partition and Distribution Coefficients
For extracting a solute from an aqueous phase into an organic...
Extraction: Effects of pH
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...
Toxicity Testing in Animals
Physiological Pharmacokinetic Models: Assumption with Protein Binding
Thermodynamics: Activity Coefficient
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...

