Adsorption of organic compounds by engineered carbon nanoparticles (CNPs) in aqueous phase is a critical process for applications of CNPs in water treatment and solid-phase extraction as superior sorbents. This process is also important for synthesizing functionalized CNPs with desired properties and for determining the environmental and health risks of both CNPs and organic compounds. In this paper, Polanyi theory and Dubinin-Ashtakhov (DA) model will be discussed for describing organic chemical adsorption on CNPs. The DA Parameters are directly related to the CNP/organic chemical physicochemical properties, types of interaction and their strengths, and surface modifications. Adsorption spaces of CNPs can be altered by surface modification and identified by the DA capacity parameter. The affinity parameters identify the interaction forces and their strength. Polanyi theory and the developed empirical relationships between DA parameters and CNP/organic chemical physicochemical properties can help to better understand the adsorption mechanisms of organic chemicals by CNPs.