Utility of the QSAR modeling system for predicting the toxicity of substances on the European inventory of existing commercial chemicals∗

Many chemicals are in common commercial use for which no information on the environmental fate or toxicity exists. Recent legislation requires that many substances be assessed for their toxicity to aquatic organisms within a very short time and determine which of these chemicals need to be studied in greater detail. It would be impossible to measure the acute and chronic effects of all of these compounds on a single organism, let alone a battery of different types of organisms, communities or ecosystems. Initially, the chemicals on the European Inventory of Existing Commercial Chemical Substances (EINECS) need to be screened and relative hazard to the environment determined. In response to OECD directives, there has been a great deal of activity by government and industry scientists. At the International Workshop on Advances in Environmental Hazard and Risk Assessment it was concluded that quantitative structure activity relationships (QSAR) could and should be used in the hazard assessment process. Papers published in that volume outline the advantages, disadvantages, limitations, advances and research requirements.

The QSAR, structure‐activity based chemical modeling and information system, which was developed by the US‐Environmental Protection Agency was used to predict the acute toxicity of 113 substances from the “Old Substances”; list of the German government to the four commonly used aquatic toxicity test organisms: Daphnia magna (DM), fathead minnow (FHM), rainbow trout (RBT), and blue‐gill sunfish (BG).

Of these compounds the QSAR system predicted the acute toxicity of 87 substances towards fathead minnow. For the other three species examined the QSAR system could be used to predict toxicity for 78 compounds.

The predicted toxicities were compared to observed toxicities of compounds which have been evaluated and stored in the “Aquire”; data base. Observed toxicity values were available for at least one species for 38 compounds. The toxicities of some compounds are well predicted while those of other compounds were not well predicted. Overall, the QSAR system accurately classified the acute toxicity ranges of 50%, 64%, 56% and 56% of the compounds investigated for DM, FHM, RBT and BG, respectively. Of the compounds studied 10 were very poorly predicted, of these the QSAR system overpredicted the toxicity of three, while underpredicting the toxicity of seven. Of these seven compounds, five contained amino groups.     

Fate and risk assessment of emerging contaminants in reclaimed water production processes

• PPCPs had the highest removal efficiency in A²O combined with MBR process (86.8%). • ARGs and OPFRs were challenging to remove (6.50% and 31.0%, respectively). • Octocrylene and tris(2-ethylhexyl) phosphate posed high risks to aquatic organisms. • Meta-analysis was used to compare the ECs removal in wastewater treatment. • Membrane treatment technology is the most promising treatment for ECs removal. Reclaimed water has been widely applied in irrigation and industrial production. Revealing the behavior of emerging contaminants in the production process of reclaimed water is the first prerequisite for developing relevant water quality standards. This study investigated 43 emerging contaminants, including 22 pharmaceuticals and personal care products (PPCPs), 11 organophosphorus flame retardants (OPFRs), and 10 antibiotic resistance genes (ARGs) in 3 reclaimed wastewater treatment plants (RWTPs) in Beijing. The composition profiles and removal efficiencies of these contaminants in RWTPs were determined. The results indicated that the distribution characteristics of the different types of contaminants in the three RWTPs were similar. Caffeine, sul2 and tris(1-chloro-2-propyl) phosphate were the dominant substances in the wastewater, and their highest concentrations were 27104 ng/L, 1.4 × 10⁷ copies/mL and 262 ng/L, respectively. Ofloxacin and sul2 were observed to be the dominant substances in the sludge, and their highest concentrations were 5419 ng/g and 3.7 × 10⁸ copies/g, respectively. Anaerobic/anoxic/oxic system combined with the membrane bioreactor process achieved a relatively high aqueous removal of PPCPs (87%). ARGs and OPFRs were challenging to remove, with average removal rates of 6.5% and 31%, respectively. Quantitative meta-analysis indicated that tertiary treatment processes performed better in emerging contaminant removal than secondary processes. Diethyltoluamide exhibited the highest mass load discharge, with 33.5 mg/d per 1000 inhabitants. Octocrylene and tris(2-ethylhexyl) phosphate posed high risks (risk quotient>1.0) to aquatic organisms. This study provides essential evidence to screen high priority pollutants and develop corresponding standard in RWTPs.     

Influence of the nitrification inhibitor 3,4-dimethylpyrazole phosphate (DMPP) on ammonia-oxidizing bacteria and archaea in rhizosphere and bulk soil

In agricultural plant production nitrification inhibitors like 3,4-dimethylpyrazole phosphate (DMPP) are used to retard the microbial nitrification process of fertilized ammonium to enhance the nitrogen supply for cultivated crops and to reduce nitrogen losses from the production system. Besides the well-known ammonia-oxidizing bacteria (AOB) it is known for a few years that also ammonia-oxidizing archaea (AOA) are able to perform the first step in nitrification, hence being also a target for a nitrification inhibitor. However, so far no information are available concerning the effectiveness of DMPP and its extent towards AOB and AOA, neither in bulk soil nor in the root-rhizosphere complex. We investigated in a field experiment performed according to agricultural practice the effect of DMPP on the abundance of AOB and AOA two, four and eight weeks after fertilization. We observed impaired abundances of AOB but not of AOA in both soil compartments that were still visible eight weeks after application, possibly indicating a reduced effectiveness of the nitrification inhibitor in our study.     

Alkylphenols in sediments of the Atlantic Rainforest south-west of São Paulo, Brazil

Concentrations of technical 4-nonylphenol, 4-n-octylphenol, and 4-tert-octylphenol were investigated in surface water and sediment samples of four reservoirs southwest of S?o Paulo. Three of them (Takimoto 1, Takimoto 2, Pedro) were established in intensively cropped landscapes, one (Morro Grande) was surrounded by dense forests. Total alkylphenol concentrations in sediments generally ranged between 1 and 10 microgkg-1dw with 4-tert-octylphenol being the dominant alkylphenol. Because 4-tert-octylphenol concentration patterns at Takimoto 2, Pedro, and in the Morro Grande forest reservoir were found to be quite similar (upto 5 microgkg-1dw), this value is considered as the ubiquitous background level. In contrast, the Takimoto 1 sediments showed significantly higher 4-tert-octylphenol concentrations, possibly due to accelerated inputs from adjacent intensively cropped fields. Analysed alkylphenols were not detectable in water samples.     

Impact of fluorotelomer alcohols (FTOH) on the molecular and macroscopic phenotype of <Emphasis Type="Italic">Tetrahymena thermophila</Emphasis>

Background, aim, and scope  

As possible precursors of PFOA, fluorotelomer alcohols are a class of highly fluorinated and volatile compounds. Although they are widespread in the environment, little toxicity data is available. The present study focused on testing the population growth impairment potential of FTOH. Moreover, certain efforts were made to find the possible effect mechanism of these compounds.