Concepedia

Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals

Xiang Luo, Xianhai Yang, Xianliang Qiao, Ya Wang, Jingwen Chen, Xiaoxuan Wei, Willie J.G.M. Peijnenburg

Environmental Science Processes & Impacts · 2017 · 68 citations · 43 references

DOI

Concepts

Abstract

This study provides a QSAR model for predicting the aqueous reaction rate constants of organic chemicals with hydroxyl radicals.

References

43

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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations

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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart · Journal of Molecular Modeling · 2007 · 3.7K citations · Full text

, , +9

Simple Method of Calculating Octanol/Water Partition Coefficient.

IKUO MORIGUCHI, Shuichi Hirono, Qian Liu et al. · Chemical and Pharmaceutical Bulletin · 1992 · 530 citations · Full text

, , +17