A quantitative structure–activity relationship approach for assessing toxicity of mixture of organic compounds

Abstract

Four types of reactivity indices were employed to construct quantitative structure–activity relationships for the assessment of toxicity of organic chemical mixtures. Results of analysis indicated that the maximum positive charge of the hydrogen atom and the inverse of the apolar surface area are the most important descriptors for the toxicity of mixture of benzene and its derivatives to Vibrio fischeri. The toxicity of mixture of aromatic compounds to green alga Scenedesmus obliquus is mainly affected by the electron flow and electrostatic interactions. The electron-acceptance chemical potential and the maximum positive charge of the hydrogen atom are found to be the most important descriptors for the joint toxicity of aromatic compounds.

Keywords:

• Quantitative structure–activity relationship
• toxicity of mixture of organic compounds
• Vibrio fischeri
• Scenedesmus obliquus
• quantum-chemical descriptor
• four-element theory

Acknowledgements

The authors thank the National Science Council of Taiwan, Republic of China, MOST 104-2633-E-005-001-MY2 for providing financial support. Computer time was provided by the National Center for High-Performance Computing.