Rationalization and prediction of the impact of different metals and root exudates on carbon dioxide emission from...

Quantitative structure-property relationship modeling method developed from the quantum four-element concept of electronic attributes is validated by the accurate prediction of the redox potentials, deprotonation constants, stability constants and the maximum biosorption capacity of various metal ions and verification of the toxicological endpoint of soil nematodes and mouse. This approach is an extremely promising tool for rationalizing and predicting the toxicity and mobility of different metals and the emission of carbon dioxide from soil. The results demonstrate that the high fungal toxicity and low ion-humic acid binding of cadmium (2+) and the strong complexation of root exudates, such as oxalic acid, citric acid and malic acid, are most likely to promote carbon release.