Jingli Mu

Aquatic predicted no‐effect‐concentration derivation for perfluorooctane sulfonic acid

Perfluorooctane sulfonic acid (PFOS), a representative perfluorinated surfactant, is an anthropogenic pollutant detected in various environmental and biological matrices. Some laboratory and field work has been conducted to assess the aquatic toxicity of PFOS, but little is known regarding its toxicity threshold to the aquatic ecosystem. In the present study, predicted no-effect concentrations (PNECs) were derived by four different approaches. The interspecies correlation estimation (ICE) program and final acute-to-chronic ratio (FACR) were applied to the development of PNEC based on the toxic mode of action (MOA) of PFOS. By comparison of the different PNECs, the recommended aquatic toxicity thresholds for PFOS are in the range of 0.61 to 6.66 µg/L. Based on comparison of PNEC values, microcosm results, and reported environmental concentrations, PFOS appears not to pose a serious threat to aquatic organisms. The present results demonstrate that MOA is an important consideration for the derivation of reliable PNECs; moreover, the ICE-based species sensitivity distribution (SSD) method can be used to derive PNECs when toxicological data are limited. The application of MOA and ICE for deriving PNEC values in the present study may facilitate studies on using a combination of quantitative structure-activity relationship (QSAR) models and ICE to estimate PNECs.

Comparative effects of biological and chemical dispersants on the bioavailability and toxicity of crude oil to early life stages of marine medaka (Oryzias melastigma)

The authors assessed the bioavailability and chronic toxicity of water-accommodated fractions of crude oil (WAFs) and 2 dispersants plus dispersed crude oil (chemical dispersant + crude oil [CE-WAF] and biological dispersant + crude oil [BE-WAF]) on the early life stages of marine medaka, Oryzias melastigma. The results showed that the addition of the 2 dispersants caused a 3- and 4-fold increase in concentrations of summed priority polycyclic aromatic hydrocarbons (PAHs) and high-molecular-weight PAHs with 3 or more benzene rings. The chemical and biological dispersants increased the bioavailability (as measured by ethoxyresorufin-O-dethylase activity) of crude oil 6-fold and 3-fold, respectively. Based on nominal concentrations, chronic toxicity (as measured by deformity) in WAFs exhibited a 10-fold increase in CE-WAF and a 3-fold increase in BE-WAF, respectively. When total petroleum hydrocarbon was measured, the differences between WAF and CE-WAF treatments disappeared, and CE-WAF was approximately 10 times more toxic than BE-WAF. Compared with the chemical dispersant, the biological dispersant possibly modified the toxicity of oil hydrocarbons because of the increase in the proportion of 2- and 3-ringed PAHs in water. The chemical and biological dispersants enhanced short-term bioaccumulation and toxicity, through different mechanisms. These properties should be considered in addition to their efficacy in degrading oil when oil spill management strategies are selected.

The embryotoxicity of ZnO nanoparticles to marine medaka, Oryzias melastigma

The negative effects of metal oxide nanoparticles on aquatic environment and organisms have caused much concern. In this study, the embryotoxicity of zinc oxide nanoparticles (ZnO NP) to marine medaka, Oryzias melastigma, was explored and compared with that of aqueous Zn (ZnSO4·7H2O). The Zn2+ released from ZnO NP in artificial seawater at exposure concentrations was also measured. Results showed that zinc ion release percentage (%) decreased with increasing concentration, which was 44%, 41% and 25% at 0.1, 1 and 10mg/L of ZnO NP suspension, respectively. After 20 d exposure of medaka embryos to ZnO NP, we observed increased mortality and heart rate, reduced percent total hatching success, delayed hatching of embryos and increased malformation% of newly-hatched larvae in ZnO NP treatment compared to the control group. Furthermore, ZnO NPs have significantly greater effects than the aqueous Zn for mortality and heart rate, indicating that ZnO NPs themselves, in particulate or aggregate form, contribute to the observed toxicity. Edema was the most commonly found malformation in newly-hatched larvae after ZnO NP exposure. Overall, our findings suggest that the embryonic stage of marine medaka is sensitive to ZnO NP exposure. Studies of the toxic mechanism of ZnO NPs should not ignore the impact of NPs since the greater effects of ZnO NPs than of aqueous Zn ions observed in this study cannot be explained by the ZnO NP dissolution. The ion release profile of ZnO NPs in marine environment is related to both NP and seawater characteristics, which should be analyzed on a case-by-case basis. The ZnO NP-related Zn speciation may play an important role in the dissolution and toxicity processes of ZnO NPs in marine environment, and further speciation study may contribute to the interpretation of ZnO NP toxicity.

Aquatic predicted no‐effect concentrations of 16 polycyclic aromatic hydrocarbons and their ecological risks in surface seawater of Liaodong Bay, China

Polycyclic aromatic hydrocarbons (PAHs), a class of ubiquitous pollutants in marine environments, exhibit moderate to high adverse effects on aquatic organisms and humans. However, the lack of PAH toxicity data for aquatic organism has limited evaluation of their ecological risks. In the present study, aquatic predicted no-effect concentrations (PNECs) of 16 priority PAHs were derived based on species sensitivity distribution models, and their probabilistic ecological risks in seawater of Liaodong Bay, Bohai Sea, China, were assessed. A quantitative structure-activity relationship method was adopted to achieve the predicted chronic toxicity data for the PNEC derivation. Good agreement for aquatic PNECs of 8 PAHs based on predicted and experimental chronic toxicity data was observed (R(2)  = 0.746), and the calculated PNECs ranged from 0.011 µg/L to 205.3 µg/L. A significant log-linear relationship also existed between the octanol-water partition coefficient and PNECs derived from experimental toxicity data (R(2)  = 0.757). A similar order of ecological risks for the 16 PAH species in seawater of Liaodong Bay was found by probabilistic risk quotient and joint probability curve methods. The individual high ecological risk of benzo[a]pyrene, benzo[b]fluoranthene, and benz[a]anthracene needs to be determined. The combined ecological risk of PAHs in seawater of Liaodong Bay calculated by the joint probability curve method was 13.9%, indicating a high risk as a result of co-exposure to PAHs. Environ Toxicol Chem 2016;35:1587-1593.

Aquatic predicted no effect concentrations of 16 PAHs and their ecological risks in surface seawater of Liaodong Bay, China

Polycyclic aromatic hydrocarbons (PAHs), a class of ubiquitous pollutants in marine environments, exhibit moderate to high adverse effects on aquatic organisms and humans. However, the lack of PAH toxicity data for aquatic organism has limited evaluation of their ecological risks. In the present study, aquatic predicted no-effect concentrations (PNECs) of 16 priority PAHs were derived based on species sensitivity distribution models, and their probabilistic ecological risks in seawater of Liaodong Bay, Bohai Sea, China, were assessed. A quantitative structure-activity relationship method was adopted to achieve the predicted chronic toxicity data for the PNEC derivation. Good agreement for aquatic PNECs of 8 PAHs based on predicted and experimental chronic toxicity data was observed (R(2)  = 0.746), and the calculated PNECs ranged from 0.011 µg/L to 205.3 µg/L. A significant log-linear relationship also existed between the octanol-water partition coefficient and PNECs derived from experimental toxicity data (R(2)  = 0.757). A similar order of ecological risks for the 16 PAH species in seawater of Liaodong Bay was found by probabilistic risk quotient and joint probability curve methods. The individual high ecological risk of benzo[a]pyrene, benzo[b]fluoranthene, and benz[a]anthracene needs to be determined. The combined ecological risk of PAHs in seawater of Liaodong Bay calculated by the joint probability curve method was 13.9%, indicating a high risk as a result of co-exposure to PAHs. Environ Toxicol Chem 2016;35:1587-1593.

Probabilistic ecological risk assessment of cadmium in the Bohai Sea using native saltwater species

Predicted no-effect concentration (PNEC) is often used in ecological risk assessment to determine low-risk concentrations for chemicals. In the present study, the chronic data from native saltwater species were used to calculated PNEC values using four methods: log-normal distribution (ETX 2.0), log-triangle distribution (US EPA’s water quality criteria procedure), burr III distribution (BurrliOZ) and traditional assessment factor (AF). The PNECs that were calculated using four methods ranged from 0.08 μg/L to 1.8 μg/L. Three of the SSD-derived PNECs range from 0.94 to 1.8 μg/L, about a factor of two apart. To demonstrate the use of SSD-based PNEC values and comprehensively estimate the regional ecological risk for cadmium in surface water of the Bohai Sea, in the Liaodong Bay, Bohai Bay, and Laizhou Bay, China, the dissolved cadmium concentrations were measured and obtained 753 valid data covering 190 stations from July 2006 to November 2007. Based on three ecological risk assessment approaches, namely hazard quotient (HQ), probabilistic risk quotient and joint probability curve (JPC), the potential ecological risk of cadmium in surface water of the Liaodong Bay, Bohai Bay, and Laizahou Bay were estimated. Overall, the ecological risk of cadmium to aquatic ecosystem in the whole Bohai Sea was at acceptable ecological risk level, the order of ecological risk was Liaodong Bay>Bohai Bay>Laizhou Bay. However, more concerns should be paid to aquatic ecological risk in the Liaodong Bay which is the home of many steel, metallurgy and petrochemical industrial in China.

Applying adverse outcome pathways and species sensitivity–weighted distribution to predicted‐no‐effect concentration derivation and quantitative ecological risk assessment for bisphenol A and 4‐nonylphenol in aquatic environments: A case study on Tianjin City, China

Adverse outcome pathways (AOPs) are a novel concept that effectively considers the toxic modes of action and guides the ecological risk assessment of chemicals. To better use toxicity data including biochemical or molecular responses and mechanistic data, we further developed a species sensitivity-weighted distribution (SSWD) method for bisphenol A and 4-nonylphenol. Their aquatic predicted-no-effect concentrations (PNECs) were derived using the log-normal statistical extrapolation method. We calculated aquatic PNECs of bisphenol A and 4-nonylphenol with values of 4.01 and 0.721 µg/L, respectively. The ecological risk of each chemical in different aquatic environments near Tianjin, China, a coastal municipality along the Bohai Sea, was characterized by hazard quotient and probabilistic risk quotient assessment techniques. Hazard quotients of 7.02 and 5.99 at 2 municipal sewage sites using all of the endpoints were observed for 4-nonylphenol, which indicated high ecological risks posed by 4-nonylphenol to aquatic organisms, especially endocrine-disrupting effects. Moreover, a high ecological risk of 4-nonylphenol was indicated based on the probabilistic risk quotient method. The present results show that combining the SSWD method and the AOP concept could better protect aquatic organisms from adverse effects such as endocrine disruption and could decrease uncertainty in ecological risk assessment. Environ Toxicol Chem 2018;37:551-562.

A DFT-based toxicity QSAR study of aromatic hydrocarbons to Vibrio fischeri: Consideration of aqueous freely dissolved concentration

In the present study, quantitative structure-activity relationship (QSAR) techniques based on toxicity mechanism and density functional theory (DFT) descriptors were adopted to develop predictive models for the toxicity of alkylated and parent aromatic hydrocarbons to Vibrio fischeri. The acute toxicity data of 17 aromatic hydrocarbons from both literature and our experimental results were used to construct QSAR models by partial least squares (PLS) analysis. With consideration of the toxicity process, the partition of aromatic hydrocarbons between water phase and lipid phase and their interaction with the target biomolecule, the optimal QSAR model was obtained by introducing aqueous freely dissolved concentration. The high statistical values of R(2) (0.956) and Q(CUM)(2) (0.942) indicated that the model has good goodness-of-fit, robustness and internal predictive power. The average molecular polarizability (α) and several selected thermodynamic parameters reflecting the intermolecular interactions played important roles in the partition of aromatic hydrocarbons between the water phase and biomembrane. Energy of the highest occupied molecular orbital (E(HOMO)) was the most influential descriptor which dominated the toxicity of aromatic hydrocarbons through the electron-transfer reaction with biomolecules. The results demonstrated that the adoption of freely dissolved concentration instead of nominal concentration was a beneficial attempt for toxicity QSAR modeling of hydrophobic organic chemicals.