The use of comprehensive two-dimensional gas chromatography and structure–activity modeling for screening and preliminary risk assessment of organic contaminants in soil, sediment, and surface water

Purpose This article aims to investigate the use and benefits of using comprehensive two-dimensional gas chromatography (GC × GC) and structure–activity relationship modeling for screening and prioritization of organic contaminants in complex matrices. The benefit of applying comprehensive screening techniques to samples with high organic contaminant content is primarily that compounds with diverse physicochemical properties can be analyzed simultaneously. Here, a heavily contaminated industrial area was surveyed for organic pollutants by analyzing soil, sediment, and surface water samples. The hazard of the pollutants were ranked using SARs. Material and methods The water samples were liquid–liquid extracted using dichloromethane and directly analyzed by GC × GC–time-of-flight mass spectrometry (GC × GC–TofMS). Soil and sediment samples were extracted with dichloromethane in an ultrasonic bath and subjected to gel permeation chromatography to eliminate lipids and humic matter. The low molecular weight fraction was then analyzed with GC × GC–TofMS. Results and discussion More than 10,000 components were found in each sample, of which ca. 300 individual compounds were unambiguously identified using the National Institute of Standards and Technology mass spectra library and authentic reference standards. Alkanes, polycyclic aromatic hydrocarbons, and phthalates were generally the most abundant and were found in all matrices. In contrast, chlorinated compounds such as chlorophenols, biphenyls, and chlorinated pesticides were only detected in samples from a few hotspot regions. The toxicities of the most frequently detected compounds and of the compounds detected at the highest concentrations in samples from hotspot regions were estimated by ecological structure–activity relationships. The ratio of the measured concentration to the predicted toxicity level was then calculated for each compound and used for an initial risk assessment in order to prioritize compounds for further transport and fate modeling, complementary measurements, and more advanced risk assessments. Conclusions The advantage of using of GC × GC–TofMS for preliminary screenings of contaminated areas was evaluated at a polluted area in northern Sweden. The area was found to carry organic pollutants such as polyaromatic hydrocarbons, aliphatic hydrocarbons, polychlorinated biphenyls, phthalic compounds, and many chlorinated pesticides. Preliminary risk assessments indicate which compounds to use for subsequent remediation experiments based on their availability on the site or toxicity.