Reyman, Marta; van Houten, Marlies A; van Baarle, Debbie; Bosch, Astrid A T M; Man, Wing Ho; Chu, Mei Ling J N; Arp, Kayleigh; Watson, Rebecca L; Sanders, Elisabeth A M; Fuentes, Susana; et al. (2019-11-01)
Li, Wanran; Ding, Guanghui; Gao, Hong; Zhuang, Yuting; Gu, Xiaoyue; Peijnenburg, Willie J G M (2019-10-31)
Temperature-dependent octanol-air partition coefficients (KOA) are of great importance in assessing the environmental behavior and fate of persistent organic pollutants including polychlorinated biphenyls (PCBs). Due to the tremendous amounts of time, effort and cost needed for the experimental determination of KOA, it is desirable to develop a rapid and precise predictive method to estimate KOA just based on molecular structure. In the present study, a predictive model for log KOA of PCBs at ambient temperatures was developed based on the thermodynamic relationship between KOA and the solvation free energy from air to octanol (ΔGOA). For the calculation of ΔGOA of PCBs, the optimal combination of theoretical method and basis-set was identified to be HF/MIDI!6D for both geometry optimization and energy calculation. Dimer formation could affect the partition behavior and promote the apparent KOA values of PCBs. After taking the effect of dimer formation into account, the goodness-of-fit, predictive ability, and robustness of the predictive model were significantly improved. Apparent log KOA values of PCBs at different ambient temperatures ranging from 283.15 to 303.15 K were predicted. Compared with other reported models, the model developed in the present study had not only comparable goodness-of-fit and predictive ability, but also a universal application domain and the relative independency of experimental data. Therefore, the solvation free energy method could be a promising method for the prediction of KOA.
Gamazo, P; Victoria, M; Schijven, J F; Alvareda, E; Tort, L F L; Ramos, J; Lizasoain, L A; Sapriza, G; Castells, M; Bessone, L; et al. (2019-11-12)
We modeled Group A Rotavirus (RVA) and Norovirus genogroup II (GII NoV) transport experiments in standardized (crystal quartz sand and deionized water with adjusted pH and ionic strength) and natural soil matrix-water systems (MWS). On the one hand, in the standardized MWS, Rotavirus and Norovirus showed very similar breakthrough curves (BTCs), showing a removal rate of 2 and 1.7 log10, respectively. From the numerical modeling of the experiment, transport parameters of the same order of magnitude were obtained for both viruses. On the other hand, in the natural MWS, the two viruses show very different BTCs. The Norovirus transport model showed significant changes; BTC showed a removal rate of 4 log10, while Rotavirus showed a removal rate of 2.6 log10 similar to the 2 log10 observed on the standardized MWS. One possible explanation for this differential behavior is the difference in the isoelectric point value of these two viruses and the increase of the ionic strength on the natural MWS.
Cadmus, S; Akinseye, V Oluwatoyin; van Soolingen, D (2019-11-01)
Zoonotic transmission of mycobacteria between humans and other animal species is an important aspect of the epidemiology of tuberculosis (TB) in regions of the world where the burden of the disease in humans and other animals is high. This is particularly important in areas in which sociocultural factors increase the possibility for interspecies transmission of different mycobacteria. Carrying out a review of the published literature involving laboratory-confirmed TB cases (by culture) and/or biochemical and molecular identification, we described the presence of Mycobacterium bovis and M. tuberculosis infections in humans and animals from 1975 to 2014. Overall, 1693 isolates of M. tuberculosis complex and other mycobacteria were identified and reported, of which 1131 represented M. tuberculosis, 286 represented M. bovis, 71 represented M. africanum, and 205 represented other mycobacteria. Importantly, 1.3% (15/1131) of the M. tuberculosis isolates reported were identified in cattle, while 8.0% (23/286) of the M. bovis isolates reported were isolated from humans. We suggest that representative sampling of TB cases in both hosts, studied by molecular identification tools, will help significantly in deciphering ongoing transmission between animals and humans in both directions and will enhance TB control in Nigeria.
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