Polycyclic aromatic hydrocarbons criteria

Quantum Mechanical Studies of Metabolism of Polycyclic Aromatic Hydrocarbons—Bay Region Reactivity as a Criterion for Carcinogenic Potency. 

Poater, J., Eradera, X., Duran, M. and Sola, M. (2003b) The delocalization index as an electronic aromaticity criterion application to a series of planar polycyclic aromatic hydrocarbons. Chem. Eur. /., 9, 400 06. 

REGULATORY STATUS Criterion to protect freshwater aquatic life insufficient data Criterion to protect saltwater aquatic life insufficient data Criterion to protect human health preferably 0 WHO 0.2 pg/L drinking water standard for all polycyclic aromatic hydrocarbons lifetime cancer risk of 1 in 100,000 0.028 pg/L Kansas set a drinking water standard of 0.029 pg/L... 

Homodesmotic. stabilization energies for the nonalternant hydrocarbons are calculated in the same way as for the alternant polycyclic aromatic hydrocarbons, eq 14. The results for the compounds considered in these sections are shown in Table 6. Azulene, pyracylene, and azulenoazulene are all on the nonaromatic borderline by the HSE criterion, although that conclusion is unexpected for azulene... 

Bird [86] studied the absolute hardness as a criterion to gauge heteroaromaticity. This study showed good correlations between the Zhou and Parr hardness values and the REPE values for polycyclic benzenoid hydrocarbons. However this correlation was not good when heterocyclic compounds were included. This was also confirmed by Bean [87], where only a very low correlation between the HOMO-LUMO gap, on one hand, and geometric, energetic, and other delocalization measures was found for a series of flve-membered hetero aromatic compounds. 

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