Dataset for the quantitative structure-activity relationship (QSAR) modeling of the toxicity equivalency factors (TEFs) of PAHs and transformed PAH products

Gustav Gbeddy; Prasanna Egodawatta; Ashantha Goonetilleke; Godwin Ayoko; Lan Chen

doi:10.1016/j.dib.2019.104821

Dataset for the quantitative structure-activity relationship (QSAR) modeling of the toxicity equivalency factors (TEFs) of PAHs and transformed PAH products

Data Brief. 2019 Nov 20:28:104821. doi: 10.1016/j.dib.2019.104821. eCollection 2020 Feb.

Authors

Gustav Gbeddy¹, Prasanna Egodawatta¹, Ashantha Goonetilleke¹, Godwin Ayoko¹, Lan Chen²

Affiliations

¹ Science and Engineering Faculty, Queensland University of Technology (QUT), GPO Box 2434, Brisbane, 4001, Queensland, Australia.
² Institute for Future Environments, Queensland University of Technology (QUT), GPO Box 2434, Brisbane, 4001, Queensland, Australia.

Abstract

Sixteen significant physicochemical predictor variables for thirty PAHs and transformed PAH products (TPPs) were retrieved individually prior to collation from ChemSpider.com [1] whilst their corresponding toxicity equivalency factor (TEF) end-point was obtained from published articles by Bortey-Sam, Ikenaka [2] and Wei, Bandowe [3]. In order to achieve a 5:1 ratio of the number of observations to predictors which is vital for an effective quantitative structure-activity relationship (QSAR) modelling, factor analysis was used to reduce the data. Four fundamental predictors were obtained whilst the observations were found to cluster into two main groups of nitro-PAHs and other analytes. It is anticipated that the data presented here is highly relevant for future studies on the toxicity and health effects of the analytes in the environment. Secondly, the fate and distribution patterns of PAHs and TPPs are influenced by the parameters in the dataset. In this regard, studies on the behaviour patterns of these environmental pollutants require this information for a comprehensive evaluation and interpretation of results. Researchers across varied fields of environmental science and toxicology will find this dataset very useful. This data currently serves as supplementary information for the research article in the Journal of Hazardous Materials by Gbeddy, Egodawatta [4].

Keywords: Carcinogenic health risk; Factor analysis; PAH; Predictor variable; Quantitative structure-activity relationship; Response variable; Toxicity equivalency factor; Transformed PAH products.