Modelling bioconcentration of pesticides in fish using biopartitioning micellar chromatography

University of Valencia, Valenza, Valencia, Spain
Journal of Chromatography A (Impact Factor: 4.26). 01/2005; 1063(1-2):153-60. DOI: 10.1016/j.chroma.2004.11.074
Source: PubMed

ABSTRACT Ecotoxicity assessment is essential before placing new chemical substances on the market. An investigation of the use of the chromatographic retention (log k) in biopartitioning micellar chromatography (BMC) as an in vitro approach to evaluate the bioconcentration factor (BCF) of pesticides in fish is proposed. A heterogeneous set of 85 pesticides from six chemical families was used. For pesticides exhibiting bioconcentration in fish (experimental log BCF > 2), a quantitative retention-activity relationships (QRAR) model is able to perform precise log BCF estimations of new pesticides. Considering the present data, the results based on log k seem to be more reliable than those from available software (BCFWIN and KOWWIN) and from log P (quantitative structure-activity relationships (QSAR)). It is also possible to perform risk assessment tasks fixing a threshold value for log k, which substitute two common threshold values, log P and experimental log BCF, avoiding the experimental problems related with these two parameters.

  • [Show abstract] [Hide abstract]
    ABSTRACT: Penetrable silica possesses hierarchical pores, mesopores and penetrable macropores, offering fast mass transfer, satisfactory mechanical strength as well as low column pressure. In the present study, penetrable octadecyl-bonded silica (ODS) was for the first time used as biopartitioning micellar chromatography (BMC) stationary phase to profile ecotoxicity and skin permeability of benzophenone UV-filters. Mobile phase (MP) pH and concentration of polyoxyethylene(23)lauryl ether in the MP were systematically studied. Quantitative retention-activity relationships (QRARs) model was established to correlate retention factors (k) on BMC with bioconcentration factor (BCF) and transdermal rate (TR) of UV-filters. Coefficient of determination (r(2)) of the QRARs model between log BCF and logk were 0.9398-0.9753, while r(2) between TR and logk were 0.7569-0.8434, which demonstrated satisfactory predictive ability of the methodology. It was a powerful tool for fast screening by combining penetrable ODS with BMC, and avoiding column blockage often occurring in BMC.
    Analytica chimica acta 12/2013; 804C:321-327. DOI:10.1016/j.aca.2013.10.040 · 4.31 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: In this investigation chosen saturated, mono- and polyunsaturated fatty acids as well as polyphenols have been analyzed. The main aim of this study was to determine oral, jejunum and Caco-2 human absorption of chosen fatty acids and polyphenols using in vitro and in silico methods. For in vitro determination of human drug absorption, the usefulness of Micellar Liquid Chromatography (MLC) with mobile phases containing different surfactants (including Brij35 - Biopartitioning Micellar Chromatography (BMC)) has been confirmed. On the basis of Foley’s equation, 1/k vs. CM correlations for the tested compounds have been done. Satisfactory linearity of the relationships was found over the whole eluents composition range studied with R2 approximately 0.99 in each case. Moreover, the analyte - micelle association constants (Kma) from Foley’s equation have been compared for different micellar environments, containing Brij35, SDS and CTAB as a main component of micellar mobile phases. Completely new models describing human oral as well as Caco-2 and jejunum absorption have been constructed and compared with the cited models. These models are based on the Abraham descriptors and lipophilicity parameters as well as steric descriptors. Furthermore, many different correlations between physicochemical parameters and human intestinal absorption have been done, e.g. the correlation between human jejunum permeability estimated in silico and received using LSER parameters was excellent (R2 nearly 0.99). Chromatographic parameters have been collated with steric, electronic and physicochemical ones using QRAR (Quantitative Retention – Activity Relationships) and QSAR (Quantitative Structure – Activity Relationships) models. Moreover, retention BMC data have been compared with lipophilicity parameter logPo/w (n-octanol – water partition coefficient). The influence of lipophilicity on oral absorption (%) has been checked. The correlation between predicted oral absorption (%) and logPo/w has been done. Obtained R2 was 0.82. On the basis of chromatographic, lipophilicity, steric and different physicochemical parameters, the principal components analysis (PCA) has been done.
    Talanta 12/2014; 130:265–273. DOI:10.1016/j.talanta.2014.06.039 · 3.51 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: This study was conducted over a five-month period at Rawan Oya, a 13.5km long left bank tributary of the River Mahaweli. Data on species composition and mircohabitat conditions were collected from 30 random sampling sites, representing 10 pools, 10 riffles and 10 runs. A single observation was made at each site, where a 10m-length of the stream was blocked with drag nets to get the values for abundance. Fishes were captured using the cast nets and scoop nets, identified and released back at the site of capture. The species richness, relative abundance and the microhabitat conditions were recorded for each habitat type. Physico-chemical parameters of water such as the stream velocity, temperature, pH, water depth, conductivity, Hardness, DO and BOD 5 were determined monthly at pre-selected sampling sites. A questionnaire survey was done among people in adjacent villagers, who are selected randomly. A total of 15 fish species belonging to 8 families were recorded of which 2 are endemic and 4 are exotic. The subsequent data analysis revealed that the Shannon Wiener diversity index and the Magalef Index are significantly high in pools. ANOVA test showed significant variation among the 3 habitat types in terms of the microhabitat features measured. Further, the Pearson Correlation test demonstrated that the different fish species have different microhabitat preferences and different habitat associations. Runs seemed to be the most suitable habitats for most of the fish species lotic habitat with the highest species richness compared with the other two habitat types (12 species). Riffles harbored the poorest in species composition (2 species). Pools had an intermediate number of species (9). Puntius bimaculatus, Hypostomus sp and Tor khudree only occurred in pools while Devario malabaricus, Glossogobius giuris, Lepidocephalichthys thermalis, Mystus vittatus, Rasbora daniconius and Xiphophorus maculatus are confined to runs of the stream with no species confined to riffles. Garra ceylonensis and Schistura notostigma occupy all three kinds of habitat types but with higher abundances in riffles. Among the fish found only in pools and runs, Puntius filamentosus were recorded in significantly higher numbers in pools than that in runs in contrast to the alien species such as Poecilia reticulata and Oreochromis mossambicus that showed a higher preference for runs.
    10/2011; 9(1). DOI:10.4038/suslj.v9i1.3732

Full-text (2 Sources)

Available from
May 27, 2014