Education : BA chemistry, Pacific Lutheran University, 1980; MS chemistry, University of Illinois at Chicago, 1982; PhD chemistry, University of Illinois at Chicago, 1990; JD, Valparaiso University 2006.
- Chemistry of Environmental Pollutants
- Environmental Law, Policy and Regulations
- Food Chemistry
My research uses computational methods to develop quantitative structure-activity relationships. Activity targets range from aquatic phototoxicity to estrogen receptor activity. The QSARs we develop can be used to predict toxicity of new compounds or predict effects in the body.
Use of molecular Orbital theory to predict aquatic phototoxicity of substituted polyaromatic hydrocarbons
Polycyclic aromatic hydrocarbons (PAHs) are planar, nonplanar, semi-volatile chemical compounds that are composed of two or more fused aromatic rings. PAHs originate from point sources (e.g. oil spills, industrial processes) and non- point sources (e.g. road runoff, forest fires and motor vehicles). PAHs have low aqueous solubility, and in water absorb on sediment. PAHs can undergo chemical and photochemical transformation to substituted PAHs in vapor, in aqueous state and absorbed to sediment. Reactions of PAHs with reactive species in the environment may give rise to emerging pollutants. Although 16 unsubstituted PAHs are regularly monitored by USEPA, substituted PAHs are not well characterized or monitored regularly.
Computational methods have been used to correlate molecular orbital energy to aquatic photo toxicity in PAHs. Previous researcher found a parabolic relationship for PAH and mono-substituted PAH frontier molecular orbital energy gap and phototoxicity. They interpreted this relationship as a superposition of molecular stability and energy of light absorbed. Our research probes into the extension of molecular orbital energy gaps for prediction of phototoxicity in polysubstituted compounds and other aromatic compounds such as asphaltenes and hydrocarbon nanoribbons. Students Marie Kellemen (LSAMP ‘09) on right and Heather Wontor (URP grant ‘09) on left received research grants to work on this project.
- ·Kellemen, M, and Rowberg, K.L., “Semi -empirical Investigation of the Carcinogenicity and Phototoxicity of Dinitro-polycyclic Aromatic Hydrocarbons,” in Proceedings of the Nineteenth IASTED International Conference on Applied Simulation and Modelling, C Angeli, Ed, ACTA Press, Anaheim, CA, 2011.
- ·Rowberg, K.L, Nataraj, N, Kang, L, and Saroian, W., “Theoretical Evaluation of Substituted Polycyclic Aromatic Hydrocarbons as Emerging Phototoxins,” in Water Pollution IX, D Prats Rico, CA Brebbia, Y Villacampa Esteve, Eds, WIT Press, 329-337, 2008.
- ·Rowberg, Kathryn L. and Smith, Jeffery T., “Analysis of Polyaromatic Hydrocarbon (PAH) Contaminated Riparian Sediment and Source Identification,” in River Basin Management IV, Eds. C.A. Brebbia and J.S. Antunes do Carmo, Wessex Institute of Technology Press, 505-510, 2007.