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Frank Wania - One of the best experts on this subject based on the ideXlab platform.
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critical review and recommended values for the physical Chemical Property data of 15 polycyclic aromatic hydrocarbons at 25 c
Journal of Chemical & Engineering Data, 2010Co-Authors: Hang Xiao, Frank Wania, Wenhua WangAbstract:Accurate physical-Chemical properties are of fundamental importance for interpreting and simulating the environmental fate and transport behavior of polycyclic aromatic hydrocarbons (PAHs). A complete set of thermodynamically consistent Property data (vapor pressure, aqueous solubility, octanol solubility, octanol−water partition coefficient, octanol−air partition coefficient, and air−water partition coefficient) for 15 PAHs [naphthalene (Nap), acenaphthylene (Acy), acenaphthene (Ace), fluorene (Fluo), phenanthrene (Phe), anthracene (Ant), fluoranthene (Flu), pyrene (Pyr), chrysene (Chry), benzo[a]anthracene (BaA), benzo[b]fluoranthene (BbF), benzo[k]fluoranthene (BkF), benzo[a]pyrene (BaP), dibenzo[a,h]anthracene (DBA), indeno[1,2,3-c,d]pyrene (IP), and benzo[g,h,i]perylene (BghiP)] is derived from measured data reported in the literature. First, literature-derived values (LDVs) at 25 °C for each Property and compound are obtained by averaging, regression, and extrapolation. Then the LDVs for each compou...
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compilation evaluation and selection of physical Chemical Property data for organochlorine pesticides
Journal of Chemical & Engineering Data, 2005Co-Authors: Frank WaniaAbstract:Accurate physical−Chemical properties (aqueous solubility SW, octanol−water partition coefficient KOW, vapor pressure P, Henry's law constant H, octanol−air partition coefficient KOA, octanol solubility SO) and their temperature dependence are of fundamental importance for interpreting and simulating the environmental fate and transport of organochlorine pesticides (OCPs). A complete set of Property data for 14 organochlorine Chemicals is derived by evaluating, averaging, and regressing all measured values reported in the literature. The 14 Chemicals are hexachlorobenzene (HCB), pentachlorobenzene (PeCB), cis-chlordane, trans-chlordane, 1,1,1-trichloro-2,2-bis-4-chlorophenyl-ethane (p,p‘-DDT) and its metabolites 1,1-dichloro-2,2-bis-4-chlorophenyl-ethene (p,p‘-DDE) and 1,1-dichloro-2,2-bis-4-chlorophenyl-ethylene (p,p‘-DDD), heptachlor and its metabolite heptachlor epoxide, aldrin, dieldrin, endrin, α-endosulfan, and β-endosulfan. Properties for each individual Chemical are adjusted to ensure thermodynami...
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compilation evaluation and selection of physical Chemical Property data for α β and γ hexachlorocyclohexane
Journal of Chemical & Engineering Data, 2004Co-Authors: Hang Xiao, And Nanqin Li, Frank WaniaAbstract:A complete set of temperature-dependent physical-Chemical Property data (aqueous solubility (SW), octanol−water partition coefficient (KOW), vapor pressure (P), Henry's law constant (H), octanol−air partition coefficient (KOA), and octanol solubility (SO)) for α-, β-, and γ-hexachlorocyclohexane (HCH) is derived by evaluating, averaging, and regressing all experimentally obtained values reported in the literature. Properties for each isomer are adjusted slightly to ensure thermodynamic consistency. That adjustment is sized according to, and is smaller than, the uncertainty apparent from the range of reported experimental values. The data analysis confirms that an unsually high KOA and an unusually low H reported for β-HCH are in agreement with the measured SW and P values when these are converted to the liquid state. Linear solvation energy relationships fail to predict the observed differences in the partitioning behaviors of the three isomers.
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a comprehensive and critical compilation evaluation and selection of physical Chemical Property data for selected polychlorinated biphenyls
Journal of Physical and Chemical Reference Data, 2003Co-Authors: Nanqin Li, Frank Wania, Gillian L DalyAbstract:Accurate physical–Chemical properties (aqueous solubility SW, octanol–water partition coefficient KOW, vapor pressure P, Henry’s law constant H, octanol–air partition coefficient KOA, octanol solubility SO) are of fundamental importance for modeling the transport and fate of organic pollutants in the environment. Energies of phase transfer are used to describe the temperature dependence of these properties. When trying to quantify the behavior of contaminant mixtures such as the polychlorinated biphenyls, consistent physical–Chemical properties are required for each individual congener. A complete set of temperature dependent Property data for sixteen polychlorinated biphenyls (PCB-3, 8, 15, 28, 29, 31, 52, 61, 101, 105, 118, 138, 153, 155, 180, 194) was derived, based on all experimentally obtained values reported for these congeners in the literature. Log mean values derived from the experimental data were adjusted to yield an internally consistent set of data for each congener. These adjusted data also...
Xudong Wang - One of the best experts on this subject based on the ideXlab platform.
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Chemical modification of polymer surfaces for advanced triboelectric nanogenerator development
Extreme Mechanics Letters, 2016Co-Authors: Yanhao Yu, Xudong WangAbstract:Triboelectric nanogenerator (TENG) is a newly developed technique for harvesting mechanical energy from ambient environment with sparkly high output and extremely flexible structural designs. The operation of TENGs is based on the combined effects of triboelectrification and electrostatic induction. The charge density on triboelectric surfaces (mostly polymers) sets the foundation of TENG output. Meanwhile, the charge density on polymer surface is closely related to the surface Chemical Property. Therefore, engineering the surface Chemical environment by appropriate functionalization is the most fundamental approach in controlling the TENG outputs. This article systematically reviews recent processes of Chemical modifications of triboelectric polymers for advanced TENG developments. According to different functionalization techniques, four categories of Chemical modifications, including fluorinated surface, ion injection, sequential infiltration synthesis and molecular-targeting functionalization are thoroughly reviewed, and their contributions to TENG performance are discussed.
S Ramakumar - One of the best experts on this subject based on the ideXlab platform.
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detailed protein sequence alignment based on spectral similarity score sss
BMC Bioinformatics, 2005Co-Authors: Kshitiz Gupta, Dina Thomas, S V Vidya, K V Venkatesh, S RamakumarAbstract:Background The Chemical Property and biological function of a protein is a direct consequence of its primary structure. Several algorithms have been developed which determine alignment and similarity of primary protein sequences. However, character based similarity cannot provide insight into the structural aspects of a protein. We present a method based on spectral similarity to compare subsequences of amino acids that behave similarly but are not aligned well by considering amino acids as mere characters. This approach finds a similarity score between sequences based on any given attribute, like hydrophobicity of amino acids, on the basis of spectral information after partial conversion to the frequency domain.
Rute R. Da Fonseca - One of the best experts on this subject based on the ideXlab platform.
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positive selection on the killer whale mitogenome
Biology Letters, 2011Co-Authors: Andrew D Foote, John W Durban, Paul R. Wade, Thomas M P Gilbert, Eske Willerslev, Rute R. Da Fonseca, Phillip A. Morin, Robert L. PitmanAbstract:Mitochondria produce up to 95 per cent of the eukaryotic cell's energy. The coding genes of the mitochondrial DNA may therefore evolve under selection owing to metabolic requirements. The killer whale, Orcinus orca, is polymorphic, has a global distribution and occupies a range of ecological niches. It is therefore a suitable organism for testing this hypothesis. We compared a global dataset of the complete mitochondrial genomes of 139 individuals for amino acid changes that were associated with radical physico-Chemical Property changes and were influenced by positive selection. Two such selected non-synonymous amino acid changes were found; one in each of two ecotypes that inhabit the Antarctic pack ice. Both substitutions were associated with changes in local polarity, increased steric constraints and α-helical tendencies that could influence overall metabolic performance, suggesting a functional change.
Hang Xiao - One of the best experts on this subject based on the ideXlab platform.
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critical review and recommended values for the physical Chemical Property data of 15 polycyclic aromatic hydrocarbons at 25 c
Journal of Chemical & Engineering Data, 2010Co-Authors: Hang Xiao, Frank Wania, Wenhua WangAbstract:Accurate physical-Chemical properties are of fundamental importance for interpreting and simulating the environmental fate and transport behavior of polycyclic aromatic hydrocarbons (PAHs). A complete set of thermodynamically consistent Property data (vapor pressure, aqueous solubility, octanol solubility, octanol−water partition coefficient, octanol−air partition coefficient, and air−water partition coefficient) for 15 PAHs [naphthalene (Nap), acenaphthylene (Acy), acenaphthene (Ace), fluorene (Fluo), phenanthrene (Phe), anthracene (Ant), fluoranthene (Flu), pyrene (Pyr), chrysene (Chry), benzo[a]anthracene (BaA), benzo[b]fluoranthene (BbF), benzo[k]fluoranthene (BkF), benzo[a]pyrene (BaP), dibenzo[a,h]anthracene (DBA), indeno[1,2,3-c,d]pyrene (IP), and benzo[g,h,i]perylene (BghiP)] is derived from measured data reported in the literature. First, literature-derived values (LDVs) at 25 °C for each Property and compound are obtained by averaging, regression, and extrapolation. Then the LDVs for each compou...
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compilation evaluation and selection of physical Chemical Property data for α β and γ hexachlorocyclohexane
Journal of Chemical & Engineering Data, 2004Co-Authors: Hang Xiao, And Nanqin Li, Frank WaniaAbstract:A complete set of temperature-dependent physical-Chemical Property data (aqueous solubility (SW), octanol−water partition coefficient (KOW), vapor pressure (P), Henry's law constant (H), octanol−air partition coefficient (KOA), and octanol solubility (SO)) for α-, β-, and γ-hexachlorocyclohexane (HCH) is derived by evaluating, averaging, and regressing all experimentally obtained values reported in the literature. Properties for each isomer are adjusted slightly to ensure thermodynamic consistency. That adjustment is sized according to, and is smaller than, the uncertainty apparent from the range of reported experimental values. The data analysis confirms that an unsually high KOA and an unusually low H reported for β-HCH are in agreement with the measured SW and P values when these are converted to the liquid state. Linear solvation energy relationships fail to predict the observed differences in the partitioning behaviors of the three isomers.