Quantitative structure-activity relationship model development for estimating the predicted No-effect concentration of petroleum hydrocarbon and derivatives in the ecological risk assessment
Jiajia Wei,
Lei Tian,
Fan Nie,
Zhiguo Shao,
Zhansheng Wang,
Yu Xu,
Mei He
Affiliations
Jiajia Wei
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China; Hubei Key Laboratory of Petroleum Geochemistry and Environment (Yangtze University), Wuhan, 430100, China; School of Resources and Environment, Yangtze University, Wuhan, 430100, China
Lei Tian
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China; Hubei Key Laboratory of Petroleum Geochemistry and Environment (Yangtze University), Wuhan, 430100, China; School of Petroleum Engineering, Yangtze University, Wuhan, 430100, China
Fan Nie
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China
Zhiguo Shao
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China
Zhansheng Wang
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China; Corresponding author.
Yu Xu
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China
Mei He
State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China; Hubei Key Laboratory of Petroleum Geochemistry and Environment (Yangtze University), Wuhan, 430100, China; School of Resources and Environment, Yangtze University, Wuhan, 430100, China; Corresponding author. State Key Laboratory of Petroleum Pollution Control, CNPC Research Institute of Safety and Environmental Technology Co., Ltd, Beijing, 102206, China.
Quantitative structure-activity relationship (QSAR) is a cost-effective solution to directly and accurately estimating the environmental safety thresholds (ESTs) of pollutants in the ecological risk assessment due to the lack of toxicity data. In this study, QSAR models were developed for estimating the Predicted No-Effect Concentrations (PNECs) of petroleum hydrocarbons and their derivatives (PHDs) under dietary exposure, based on the quantified molecular descriptors and the obtained PNECs of 51 PHDs with given acute or chronic toxicity concentrations. Three high-reliable QSAR models were respectively developed for PHDs, aromatic hydrocarbons and their derivatives (AHDs), and alkanes, alkenes and their derivatives (ALKDs), with excellent fitting performance evidenced by high correlation coefficient (0.89–0.95) and low root mean square error (0.13–0.2 mg/kg), and high stability and predictive performance reflected by high internal and external verification coefficient (Q2LOO, 0.66–0.89; Q2F1, 0.62–0.78; Q2F2, 0.60–0.73). The investigated quantitative relationships between molecular structure and PNECs indicated that 18 autocorrelation descriptors, 3 information index descriptors, 4 barysz matrix descriptors, 6 burden modified eigenvalues descriptors, and 1 BCUT descriptor were important molecular descriptors affecting the PNECs of PHDs. The obtained results supported that PNECs of PHDs can be accurately estimated by the influencing molecular descriptors and the quantitative relationship from the developed QSAR models, that provided a new feasible solution for ESTs derivation in the ecological risk assessment.
