Many new biomarkers are being studied, in addition to classical biomarkers, such as chemical substances and their metabolites in blood and urine and modified enzymes. Among these new biomarkers, hemoglobin adducts are thought to be especially useful for the estimation of chemical exposures. We review here the use of biomarkers for monitoring exposures to nine substances, mainly focusing on PRTR...

In this paper, we present a practical approach for the characterization of critical points on conical intersection seams as either local minima or saddle points using second-derivative technology. The utility of this methodology is illustrated by the analysis of seven S0/S1 (2Ag/1Ag) conical intersection points involved in the photochemistry of butadiene. The characterization of critical points...

In case of low-dose exposure to a substance, its concentration in cells is likely to be stochastic. Assessing the consequences of this stochasticity in toxicological risk assessment requires the coupling of macroscopic dynamics models describing whole-body kinetics with microscopic tools designed to simulate stochasticity. In this article, we propose an approach to approximate stochastic cell c...

In the title compound, C(18)H(18)Cl(2)N(2), the complete molecule is generated by the application of C(2) symmetry. The C=N bond has an E configuration. The dihedral angle between the benzene ring and the 1,4-diaza-butadiene plane is 66.81 (9)°.

A stable 1-bromoalumole has been synthesized by the reaction of a 1,4-dilithio-1,3-butadiene derivative with AlBr3. The 1-bromoalumole was found to exist as a dimeric structure in the crystalline state. Reaction of the 1-bromoalumole with Mes*Li afforded the corresponding Mes*-substituted alumole (Mes* = 2,4,6-(t-Bu)3C6H2), demonstrating the potential of the 1-bromoalumole for the functionaliza...

The living isospecific-cis-1,4-polymerization and block-copolymerization of (E)-1,3-pentadiene with 1,3-butadiene have been achieved for the first time by using cationic half-sandwich scandium catalysts.