Temperature Dependence of Aqueous Solubility of Selected Chlorobenzenes, Polychlorinated Biphenyls, and Dibenzofuran

Shiu, Wan Ying; Wania, Frank; Hung, and Hayley; Mackay, Donald

doi:10.1021/je960299u

Cited by 48 publications

(47 citation statements)

References 34 publications

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“…Combined with the solubility value cited in Table 1 this leads to DG f (aq) = -118. 41 and DG s = -16.31 kcal/mol, with an uncertainty of about 2 kcal/mol. This is in good agreement with the value in the Table. The value for cyanuric acid was challenged because sublimation might be accompanied by decomposition.…”

Section: Results Returned To Participantsmentioning

confidence: 96%

The SAMPL2 blind prediction challenge: introduction and overview

Geballe¹,

Skillman²,

Nicholls³

et al. 2010

J Comput Aided Mol Des

208

240

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The interactions between a molecule and the aqueous environment underpin any process that occurs in solution, from simple chemical reactions to protein-ligand binding to protein aggregation. Fundamental measures of the interaction between molecule and aqueous phase, such as the transfer energy between gas phase and water or the energetic difference between two tautomers of a molecule in solution, remain nontrivial to predict accurately using current computational methods. SAMPL2 represents the third annual blind prediction of transfer energies, and the first time tautomer ratios were included in the challenge. Over 60 sets of predictions were submitted, and each participant also attempted to estimate the error in their predictions, a task that proved difficult for most. The results of this blind assessment of the state of the field for transfer energy and tautomer ratio prediction both indicate where the field is performing well and point out flaws in current methods.

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Section: Results Returned To Participantsmentioning

confidence: 96%

The SAMPL2 blind prediction challenge: introduction and overview

Geballe¹,

Skillman²,

Nicholls³

et al. 2010

J Comput Aided Mol Des

208

240

View full text Add to dashboard Cite

show abstract

“…This could also be linked to the octanol-water partition coefficient, known to influence the adhesion of herbicides to cell surface (adsorption) and uptake or penetration of herbicides into cells (absorption) (Dosnon-Olette et al, 2011;Sun et al, 2012), which is higher for Fd (3.16) than Nf (2.30) (Sabljic et al, 1995). It was shown that the water solubility of chemicals, and therefore their octanol-water partition coefficient, varied differently with temperature (Shiu et al, 1997), which might explain the discrepancy in the effect of Nf and Fd at 8, 15 and 25°C in our study. Moreover, the physical properties of the membrane can also influence the translocation and distribution of toxicants having various lipophilicity (Baynes & Hodgson, 2004).…”

Section: Discussionmentioning

confidence: 99%

Combined effect of temperature and bleaching herbicides on photosynthesis, pigment and fatty acid composition ofChlamydomonas reinhardtii

Chalifour

Arts

Kainz

et al. 2014

European Journal of Phycology

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Norflurazon (Nf) and fluridone (Fd) are phytoene desaturase inhibitor herbicides that are widely used for the control of grasses and invasive aquatic weeds, respectively. These herbicides enter aquatic environments where they can negatively affect non-target plant species (e.g. algae). Their toxicity towards algae may be modified by abiotic factors such as light intensity, temperature, pH and nutrients. Investigating the effect of low temperature on the toxicity of Nf and Fd is particularly important because both temperature and herbicides affect some of the same physiological process (e.g. carotenoid biosynthesis). Here we demonstrate that Nf reduced photosynthesis in the green alga Chlamydomonas reinhardtii more strongly at 15 than at 25ºC, while Fd showed stronger effects at 25 than at 15ºC. Neither herbicide significantly inhibited photosynthesis at 8ºC. Although the overall pigment content decreased with lower temperature, there was an increase in photo-protective carotenoids relative to chlorophylls at both 15 and 8ºC in the absence of herbicides. Moreover, most of the measured pigments decreased markedly in the presence of Nf and Fd at 15 and 25ºC, including β-carotene which fell to below detection limits. The fatty acid composition was modified by temperature and the level of unsaturation noticeably increased at 15 compared with 25ºC. At 8ºC, however, despite a 2.4 times decrease in fatty acid content, the unsaturation level was similar to 25ºC acclimated cells. Monounsaturated fatty acids increased concomitant with a decrease in polyunsaturated fatty acid in the 2.5 µM Nf treatment at 25ºC. Differences in the effect of Nf and Fd on photosynthesis at 15 and 25ºC can be attributed to the marked decrease in carotenoids, which play an important role in photoprotection. At 8ºC, the apparent lack of inhibitory effects compared with control cultures could be due to enhanced photoprotection and/or decreased uptake of herbicides by the alga.

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“…[6][7][8][9][10][11][12][13][14][15][16] The melting points ranged from below room temperature to 485°C and included environmentally prevalent compounds such as polycyclic aromatic Table 2 depicts the observed and predicted miscibility data of 32 common organic liquids with octanol. Predicted miscibility data were obtained by use of Equation 6.…”

Section: Data Collectionmentioning

confidence: 99%

“…Table 3 depicts the melting points and the experimental and predicted molar solubilities of 123 compounds reported in literature. [6][7][8][9][10][11][12][13][14][15][16] The predicted values were obtained by use of Equation 12. Linear regression analysis was performed with SPSS Version 10.0 (SPSS Inc, Chicago, IL).…”

Section: Data Collectionmentioning

confidence: 99%