An extension of the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New parameters were fit to the liquid density, normal boiling point, saturated vapor pressure, and (where experimentally available) critical constants of 1,3-butadiene, isoprene, methyl acrylate, and methyl methacrylate using Gibbs ensemble Mon...

We examined a spectrum of genotoxic and other outcomes in 41 butadiene-polymer production workers and 38 nonexposed controls, in China, to explore the role of butadiene in human carcinogenesis. Among butadiene-exposed workers, median air exposure was 2 ppm (6-h TWA), due largely to intermittent high-level exposures. Compared to unexposed subjects, butadiene-exposed workers had greater levels of...

GENERAL METHODS S4 SYNTHESIS OF SUBSTRATES S4-S6 Synthesis of (Z)and (E)-1-cyclohexyl-1,3-butadiene (8) Typical procedure for the synthesis of (Z)and (E)-1,3-dienes (Z)and (E)-1-Benzylbuta-1,3-diene (18) (Z)and (E)-1-(2-Furyl)-1,3-butadiene (21) (Z)and (E)-1-(4-Butyl-1-cyclohexyl)-1,3-butadiene (22) SYNTHESIS OF COBALT COMPLEXES S7 CHEMOSELECTIVE ASYMMETRIC HYDROVINYLATIONS S7 Asymmetric hydrov...

Pulmonary gas uptake is a function of the blood solubility of a vapor, indicated by the blood/air partition coefficient. We hypothesized that blood lipid compositions are associated with the blood/air partition coefficients of lipophilic toxic vapors such as 1,3-butadiene. Our goal was to investigate cross-sectional and longitudinal relationships of blood triglycerides, total cholesterol, and a...

1,3-Butadiene is an important industrial chemical used in the production of synthetic rubber and is also found in gasoline and combustion products. It is a multispecies, multisite carcinogen in rodents, with mice being the most sensitive species. 1,3-Butadiene is metabolized to several epoxides that form DNA and protein adducts. Previous analysis of 1,2,3-trihydroxybutyl-valine globin adducts s...

We evaluated glutathione transferase (GST) activities and the levels of glutathionylated hemoglobin in the RBC of 42 workers exposed to 1,3-butadiene in a petrochemical plant, using 43 workers not exposed to 1,3-butadiene and 82 foresters as internal and external controls, respectively. Median 1,3-butadiene exposure levels were 1.5, 0.4, and 0.1 microg/m3 in 1,3-butadiene-exposed workers, in wo...

Adiabatic calorimetry performed on butadiene-derived popcorn polymer samples from industrial facilities has revealed exothermic behavior accompanied by non-condensible gas production, indicative of possible decomposition, at elevated temperatures. In the presence of low concentrations of 1,3-butadiene, reactivity is observed at temperatures of 60-70 degrees C; that is, 20-30 degrees C below tho...

The cationic nickel(II) complexes [(η-C3H5)Ni(SbPh3)2][B(3,5-(CF3)2C6H3)4] (2) and [(η3C3H5)Ni(SbPh3)2][Al(OC(CF3)3)4] (3) were prepared and their polymerization activities in aqueous systems were compared with [(η-C3H5)Ni(η-BHT)][B(3,5-(CF3)2C6H3)4] (1) (BHT ) 3,5-di-tert-butyl-4-hydroxytoluene). Cispolybutadiene is formed in nonaqueous solution polymerization. The presence of water decreases ...

While 1,3-butadiene is carcinogenic in rodents, cancer causation in humans is less certain. We examined a spectrum of genotoxic outcomes in 41 butadiene polymer production workers and 38 non-exposed controls, in China, to explore the role of butadiene in human carcinogenesis. Because in vitro studies suggest that genetic polymorphisms in glutathione S-transferase enzymes influence genotoxic eff...

Multiconfigurational complete active space methods (CASSCF and CASPT2) have been used to investigate the (4 + 2) cycloadditions of allene with butadiene and with benzene. Both concerted and stepwise radical pathways were examined to determine the mechanism of the Diels-Alder reactions with an allene dienophile. Reaction with butadiene occurs via a single ambimodal transition state that can lead...