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  • 1. Golsteijn, Laura
    et al.
    Iqbal, Muhammad Sarfraz
    Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för biologi och miljö (BOM).
    Cassani, Stefano
    Hendriks, Harrie W. M.
    Kovarich, Simona
    Papa, Ester
    Rorije, Emiel
    Sahlin, Ullrika
    Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för biologi och miljö (BOM).
    Huijbregts, Mark A. J.
    Assessing predictive uncertainty in comparative toxicity potentials of triazoles2014Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 33, nr 2, s. 293-301Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Comparative toxicity potentials (CTPs) quantify the potential ecotoxicological impacts of chemicals per unit of emission. They are the product of a substance's environmental fate, exposure, and hazardous concentration. When empirical data are lacking, substance properties can be predicted. The goal of the present study was to assess the influence of predictive uncertainty in substance property predictions on the CTPs of triazoles. Physicochemical and toxic properties were predicted with quantitative structure-activity relationships (QSARs), and uncertainty in the predictions was quantified with use of the data underlying the QSARs. Degradation half-lives were based on a probability distribution representing experimental half-lives of triazoles. Uncertainty related to the species' sample size that was present in the prediction of the hazardous aquatic concentration was also included. All parameter uncertainties were treated as probability distributions, and propagated by Monte Carlo simulations. The 90% confidence interval of the CTPs typically spanned nearly 4 orders of magnitude. The CTP uncertainty was mainly determined by uncertainty in soil sorption and soil degradation rates, together with the small number of species sampled. In contrast, uncertainty in species-specific toxicity predictions contributed relatively little. The findings imply that the reliability of CTP predictions for the chemicals studied can be improved particularly by including experimental data for soil sorption and soil degradation, and by developing toxicity QSARs for more species. (c) 2013 SETAC

  • 2.
    Iqbal, Muhammad Sarfraz
    et al.
    Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för biologi och miljö (BOM).
    Golsteijn, Laura
    Radboud University.
    Öberg, Tomas
    Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för biologi och miljö (BOM).
    Sahlin, Ullrika
    Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för biologi och miljö (BOM).
    Papa, Ester
    Insubria University.
    Kovarich, Simona
    Insubria University.
    Huijbregts, Mark A. J.
    Radboud University.
    Understanding quantitative structure-property relationships uncertainty in environmental fate modeling2013Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 32, nr 5, s. 1069-1076Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structure–property relationships (QSPRs). Such predictions are often given as point estimates; however, little is known about the extent to which uncertainties associated with QSPR predictions contribute to uncertainty in fate assessments. In the present study, QSPR-induced uncertainty in overall persistence (POV) and long-range transport potential (LRTP) was studied by integrating QSPRs into probabilistic assessments of five polybrominated diphenyl ethers (PBDEs), using the multimedia fate model Simplebox. The uncertainty analysis considered QSPR predictions of the fate input parameters' melting point, water solubility, vapor pressure, organic carbon–water partition coefficient, hydroxyl radical degradation, biodegradation, and photolytic degradation. Uncertainty in POV and LRTP was dominated by the uncertainty in direct photolysis and the biodegradation half-life in water. However, the QSPRs developed specifically for PBDEs had a relatively low contribution to uncertainty. These findings suggest that the reliability of the ranking of PBDEs on the basis of POV and LRTP can be substantially improved by developing better QSPRs to estimate degradation properties. The present study demonstrates the use of uncertainty and sensitivity analyses in nontesting strategies and highlights the need for guidance when compounds fall outside the applicability domain of a QSPR.

  • 3. J. Tranvik, Lars
    et al.
    Larsson, Per
    Limnology, Department of Ecology, University of Lund .
    Okla, L
    Regnell, O
    In situ mineralization of chlorinated phenols by pelagic bacteria in lakes of differing humic content1991Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 10, nr 2, s. 195-200Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The microbial mineralization of phenol and three chlorinated phenols (3,4-dichlorophenol, 2,4,5-trichlorophenol and pentachlorophenol) in the water column of 23 pristine, oligotrophic lakes of different humic content was investigated. During short-term (∼2 d) in situ incubations of water samples amended with 14C-labeled phenolic compounds, the fraction of the added pollutant mineralized to 14CO2 was positively correlated with water color (an estimate of humic content) and the total organic carbon concentration of the water. The rate of mineralization per bacterial cell was not correlated with humic content, due to increased bacterial abundance with increasing humic content. Hence, the higher mineralization rate in humic lakes than in clear-water lakes was probably a result of higher bacterial abundance rather than being an effect of bacterial cells having a higher potential for the degradation of such compounds. 

  • 4.
    Larsson, Per
    et al.
    Department of Ecology, Limnology Section, University of Lund.
    Thurén, A
    Di-2-ethylhexylphthalate inhibits the hatching of frog eggs and is bioaccumulated by tadpoles1987Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 6, nr 6, s. 417-422Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Frog eggs were exposed to di-2-ethylhexylphthalate (DEHP) added to the sediment in laboratory model systems. The number of successful hatchings decreased as the DEHP concentration was increased. In tadpoles, the uptake was concentration-dependent. The phthalate ester was transported from the sediment to the water, and the extent of the transport was governed by levels of DEHP in the sediment. Our results show that the reproduction of frogs may be negatively affected in aquatic environments polluted with phthalates. 

  • 5. Okla, L
    et al.
    Larsson, Per
    Department of Ecology, Limnology, University of Lund.
    Day-night differences in volatilization rates of polychlorinated biphenyls from water to to air1987Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 6, nr 9, s. 659-662Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The transport rate of polychlorinated biphenyls (PCBs) from water to air was followed in a large (50-m3) artificial pond. The transport rate across the water/air interface during the day exceeded the rate at night and was positively correlated to air temperature. Volatilization is probably responsible for the PCB transfer. 

  • 6. Persson, Maria
    et al.
    Larsson, Per
    Högskolan i Kalmar, Naturvetenskapliga institutionen.
    Stenroth, Patrik
    Högskolan i Kalmar, Naturvetenskapliga institutionen.
    Biomagnification and PCB congener distribution in an aquatic predator–prey/host–parasite system2007Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 26, s. 837-843Artikel i tidskrift (Refereegranskat)
  • 7.
    Öberg, Tomas
    Högskolan i Kalmar, Naturvetenskapliga institutionen.
    Virtual screening for environmental pollutants: structure-activity relationships applied to a database of industrial chemicals2006Ingår i: Environmental Toxicology and Chemistry, ISSN 0730-7268, E-ISSN 1552-8618, Vol. 25, nr 4, s. 1178-1183Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The current risk paradigm calls for individual consideration and evaluation of each separate environmental pollutant, but this does not reflect accurately the cumulative impact of anthropogenic chemicals. In the present study, previously validated structure-activity relationships were used to estimate simultaneously the baseline toxicity and atmospheric persistence of approximately 50,000 compounds. The results from this virtual screening indicate fairly stable statistical distributions among small anthropogenic compounds. The baseline toxicity was not changed much by halogen substitution, but a distinct increase seemed to occur in the environmental persistence with increased halogenation. The ratio of the atmospheric half-lives to the median lethal concentrations provides a continuous scale with which to rank and summarize the incremental environmental impacts in a mixture-exposure situation. Halogenated compounds as a group obtained a high ranking in this data set, with well-known pollutants at the very top: DDT metabolites and derivatives, polychlorinated biphenyls, diphenyl ethers and dibenzofurans, chlorinated paraffins, chlorinated benzenes and derivatives, hydrochlorofluorocarbons, and dichlorononylphenol. Environmentally friendly chemicals that obtained the lowest rank are nearly all hydroxylated and water-soluble. Virtual screening can assist with "green chemistry" in designing safe and degradable products and enable assessment of the efficiency in chemicals risk management.

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