Abstract
The Root-Soil Boundary Represents One of the Largest Global Biotic-Abiotic Mass-Transfer Interfaces and is a Primary Pollutant Entry Point to the Food Chain. This Interface is Also Critically Important in Phytoremediation Efforts and Herbicide Design. Experimental Data and Single-Parameter Models Have Resulted in the Current Understanding that Moderately Hydrophobic Organic Compounds Are Most Likely to Be Translocated by Plants, Although Recent Evidence Indicates Plants Can Also Translocate Some Hydrophilic Compounds. Molecular Descriptors Initially Applied for Drug Discovery and for Transmembrane Migration in Mammalian Systems Were Applied Here to Determine the Physicochemical Domains and Weighted Desirability Functions to Identify Compounds Amenable to Translocation by Plants. Considering Molecular Descriptor Cutoffs Defined in This Work, Chemicals Likely to Be Translocated by Plants More Closely Resemble Those that Can Cross the Blood-Brain Barrier as Compared to the Intestine. Desirability Functions Were Also Used to Generate Quantitative Estimates of Plant Translocation, and These Results Revealed Similarities to the Human System, as Well. Knowledge of the Physicochemical Domain Encompassing Plant-Translocatable Contaminants from This Work Allows in Silico Screening of Emerging Contaminants for Better Estimates of Exposure.
Recommended Citation
M. A. Limmer and J. G. Burken, "Plant Translocation of Organic Compounds: Molecular and Physicochemical Predictors," Environmental Science and Technology Letters, vol. 1, no. 2, pp. 156 - 161, American Chemical Society, Feb 2014.
The definitive version is available at https://doi.org/10.1021/ez400214q
Department(s)
Civil, Architectural and Environmental Engineering
International Standard Serial Number (ISSN)
2328-8930
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2023 American Chemical Society, All rights reserved.
Publication Date
11 Feb 2014
