A Novel Approach to the Prediction of Biomagnification Factors Based on Molecular Structure Images

Although biomagnification factor (BMF) is an important index of pollutants in food chains, its experimental determination is quite tedious. In this contribution, as the feature information, Tchebichef moments (TMs) were calculated directly from the molecular structural images, and then stepwise regression was employed to establish the prediction model of the logBMF. The proposed approach was applied to the logBMF prediction of organochlorine pollutants, and the correlation coefficient with leave-one-out cross-validation (Rcv) of the obtained model was 0.96, and the root mean square error (RMSEp) for the external independent test set was 0.21. Compared with traditional two-dimensional (2D) quantitative structure-property relationship (QSPR) as well as the reported method, the proposed approach was more simple, accurate and reliable. This study not only obtained the satisfactory prediction model for organochlorine pollutants, but also provided another effective approach to QSPR research.

Concentrations and Transportation of Metal and Organochlorine Pollutants in Vegetables and Risk Assessment of Human Exposure in Rural, Urban and Industrial Environments (Bouches-du-rhône, France)

The bioaccumulation of metals (As, Cd, Co, Cr, Cu, Ni, Pb, Sb, V, Zn, Al, Fe) and organochlorine compounds (PCDD-Fs, and PCBs) was assessed in soils and vegetables of 3 sites of contrasted anthropogenic influence (rural and industrial-urban areas). Cultivated soils in industrial areas exhibited diffuse pollution in organochlorine pollutants (PCBs and PCDD-Fs). The pollutant levels encountered in vegetables were always lower than the regulatory or recommended values by EU. However, the contents measured in vegetables cultivated near industrialised areas were significantly higher than those observed in rural areas, this was notably the case for Co, Cd, Cr, Ni, Pb, V, NDL- and DL-PCB, PCDD and PCDF. The leaf pathway appeared as the main absorption pathway for many contaminants. The results suggested that population exposure to pollutants was mainly caused by the vegetable ingestion. In the vegetables and soils, the toxicity was mainly caused by the V, Co, Cd and Pb contents to which can be added As and PCDD-Fs for soils. Therefore, the proximity of vegetable crops to highly anthropised areas has led to long-term exposure of vegetables and soils to air pollutants, leading to an accumulation in the food-chain and thus a risk for human health.

An effective prediction of biomagnification factors for organochlorine pollutants

Biomagnification factor (BMF) is an important index of pollutants in food chains but its experimental determination is quite tedious. In this contribution, as the feature descriptors of molecular information, Tchebichef moments (TMs) were calculated from their structural images. Then stepwise regression was employed to establish the prediction model for the logBMF of organochlorine pollutants. The correlation coefficient with leave-one-out cross-validation (Rcv) was 0.9570; the correlation coefficient of prediction (Rp) and root mean square error (RMSEp) for external independent test set reached 0.9594 and 0.2129, respectively. Compared with traditional two-dimensional (2D) quantitative structure-property relationship (QSPR) and the reported augmented multivariate image analysis applied to QSPR (aug-MIA-QSPR), the proposed approach is more simple, accurate and reliable. This study not only obtained the model with better stability and predictive ability for the BMF of organochlorine pollutants, but also provided another effective approach to QSPR research.

Neurobehavioural and cognitive effects of prenatal exposure to organochlorine compounds in three year old children

Background We report data of a Belgian observational prospective cohort study regarding cognitive and behavioural development until the age of 36 months in relation to internal exposure to organochlorine pollutants [sum of polychlorinated biphenyls (sum PCB), dioxin-like activity, PCB118, PCB170, hexachlorobenzene (HCB) and p,p’-dichlorodiphenyldichloroethylene (DDE)] measured in cord blood. Methods Participants were recruited as part of an Flemish Environmental Health Survey (2002–2006). Two hundred and six mother-child pairs were recruited. Hundred twenty five toddlers [Reynell Taal Ontwikkelings Schalen (language development, RTOS), Snijders-Oomen Niet-verbale intelligentietest (non-verbal intelligence, SON), Bayley Scales, milestones, Infant Behaviour Questionnaire (IBQ), gender specific play behaviour, Neurobehavioral Evaluation System (NES)-attentional task] and their mothers [Home Observation Measurement of the Environment (HOME), Wechsler Abbreviated Scale of Intelligence (WASI), State-Trait Anxiety Inventory (STAI), general questionnaires] were tested. Statistical analysis was performed with the SPSS program. Much attention was paid to confounding factors. Results In the first years of development, higher organochlorine pollutants were associated with less active children (delayed crawling: sum PCB*HCB (p < 0.05), sumPCB*DDE (p < 0.1); delayed first steps alone: sum PCB (p < 0.5), PCB118 (p < 0.01), PCB170 (p < 0.01), HCB (p < 0.01); less switching between toys: sum PCB (p < 0.01); less switching between toys in boys: PCB118 (p < 0.01), sum PCB(p < 0.01)). At 12 months children with higher dioxin-like activity tended to show less fear responses(p < 0.1) (IBQ 12 months). At 36 months, a slower development of language comprehension (RTOS) was related to all organochlorine exposure parameters(p < 0.1 or p < 0.05) except DDE. Lower nonverbal IQ scores (SON) were related to PCB118 in boys only(p < 0.05 or p < 0.01). Less masculine and more non-gender specific play behaviour was associated with sum PCB in boys and girls at 36 months(p < 0.1). Moreover, PCB118 (p < 0.05), PCB170 (p < 0.1), HCB(p < 0.05) and DDE(p < 0.05) were associated with diminished masculine play behaviour in boys. Conclusion Our data confirm the observations that neurobehavioral development of young children is adversely influenced by environmental concentrations of PCBs, especially in boys. In this context, observation of play behaviour seems to be a reliable, easy to perform and sensitive test to detect neurotoxic effects of chemicals like PCB’s and dioxin-like compounds in very young children. On the basis of our results, we hypothesize that an underarrousal pattern may play a role in the spectrum of effects measured in toddlers prenatally exposed to PCBs and dioxin-like compounds.

An Effective Prediction of Biomagnification Factors for Organochlorine Pollutants

Biomagnification factor (BMF) is an important index of pollutants in food chains but its experimental determination is quite tedious. In this contribution, as the feature descriptors of molecular information, Tchebichef moments (TMs) were calculated from their structural images. Then stepwise regression was employed to establish the prediction model for the logBMF of organochlorine pollutants. The correlation coefficient with leave-one-out cross-validation (Rcv) was 0.9570 and the correlation coefficient of prediction (Rp) for external independent test set was 0.9594. Compared with traditional two-dimensional (2D) quantitative structure-property relationship (QSPR) and the reported augmented multivariate image analysis applied to QSPR (aug-MIA-QSPR), the proposed approach is more simple, accurate and reliable. This study not only obtained the model with better stability and predictive ability for the BMF of organochlorine pollutants, but also provided another effective approach to QSPR research.