Concentration-dependent polyparameter linear free energy relationships to predict organic compound sorption on carbon nanotubes.
Adsorption of organic compounds on carbon nanotubes (CNTs), governed by interactions between molecules and CNTs surfaces, is critical for their fate, transport, bioavailability and toxicity in the environment. Here, we report a promising concentration-dependent polyparameter linear free energy relationships (pp-LFERs) model to describe the compound-CNTs interactions and to predict sorption behavior of chemicals on CNTs in a wide range of concentrations (over five orders of magnitude). The developed pp-LFERs are able to capture the dependence of the k(i) on equilibrium concentration. The pp-LFERs indexes [r, p, a, b, v] representing different interactions are found to have a good relationship with the aqueous equilibrium concentrations of compounds. This modified model can successfully interpret the relative contribution of each interaction at a given concentration and reliably predict sorption of various chemicals on CNTs. This approach is expected to help develop a better environmental fate and risk assessment model.
1] Institute of Applied Ecology, Chinese Academy of Sciences, Shenyang 110016, China [2] Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003, USA.
Qing
Q
Zhao
1] Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003, USA [2] Department of Environmental Science, Zhejiang University, Hangzhou 310058, China.
Kun
K
Yang
1] Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003, USA [2] Laboratory for Earth Surface Processes, College of Urban and Environmental Sciences, Peking University, Beijing 100871, China.
Wei
W
Li
Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003, USA.
Baoshan
B
Xing