Application of quantitative structure-activity relationship (QSAR) model in comprehensive human health risk assessment of PAHs, and alkyl-, nitro-, carbonyl-, and hydroxyl-PAHs laden in urban road dust

Abstract

The carcinogenic human health risks (CHHR) posed by the exposure to PAHs and transformed PAH products (TPPs) are currently inconclusive due to the lack of toxicity equivalency factors (TEFs) for most TPPs although some of these pollutants are more potent carcinogens. The applicability of quantitative structure-activity relationship (QSAR) model in predicting TEF of PAHs and TPPs to holistically evaluate the CHHR posed by the exposure to these pollutants in road dust from Gold Coast, Australia was examined. Statistical evaluation via ten metrics shows that partial least-squares regression (PLSR1) model has more statistical power in predicting TEF than multiple linear regression (MLR) within relevant applicability domain. For instance, the predicted residual sum of squares (PRESS) and standard deviation of error of prediction (SDEP) for PLSR is closer to zero than that of MLR. The total cancer risk estimated using the QSAR model derived TEFs and original TEFs for outliers gives a more holistic incremental lifetime cancer risk in relation to children and adults. Potential cancer risk exists for adults with this approach whereas reliance on only the originally available TEFs lead to a negligible risk diagnosis. The application of QSAR model in assessing CHHR due to PAHs and TPPs exposures is very viable.