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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. June 2003, Volume 2, Number 6, 383-391 |
Structure-Biodegradation Relationship Study of Commercial
Linear Alkylbenzene Sulfonates
Li Li, Xiao Yi Zhang, Zheng Wu Wang, and Gan Zuo Li
Internet Electron. J. Mol. Des. 2003, 2, 383-391
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Abstract:
Biodegradation (metabolism by microorganisms) is one of the
most important processes determining the fate of organic
chemicals in the environment. Structure-biodegradation
relationships for linear alkylbenzene sulfonates (LAS) can be
used to interpret the mechanism of LAS biodegradation and
predict biodegradation rates by using theoretical descriptors
computed from the chemical structure. Relationships between
the electronic structure and biodegradability of commercial
LAS are investigated by using semiempirical quantum
chemistry method with the PM3 Hamiltonian. Electronic and
stereo effects are the main factors affecting the course of LAS
biodegradation, and oxygen atoms may be the real donors. The
different biodegradation rates of these compounds can be
modeled by using some structural and electronic parameters
such as the energy of frontier molecular orbitals, the dipole
moment, the bonding orbital parameters, the charge density and
the net charges at the active site.
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