2016
DOI: 10.1021/acs.est.5b05581
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Energy of the Lowest Unoccupied Molecular Orbital, Thiol Reactivity, and Toxicity of Three Monobrominated Water Disinfection Byproducts

Abstract: Disinfection of drinking water protects public health against waterborne pathogens. However, during disinfection, toxic disinfection byproducts (DBPs) are formed. Exposure to DBPs was associated with increased risk of bladder cancer in humans. DBPs are generated at concentrations below their carcinogenic potencies; it is unclear how exposure leads to adverse health outcomes. We used computational estimates of the energy of the lowest unoccupied molecular orbital (ELUMO) to predict thiol reactivity and additive… Show more

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Cited by 49 publications
(43 citation statements)
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“…identified an IAM > BAM > CAM rank order of electrophilic softness. This pattern matched the measured in chemico reactivity; a similar trend was previously observed where the low E LUMO compounds BAN and BAM were more thiol reactive than bromoacetate, which had a higher LUMO energy (Pals et al, 2016). These observations suggest electrophilic softness is a useful indicator of thiol/thiolate reactivity in chemico for α-halogenated carbonyl/nitrile containing DBPs.…”
Section: Resultssupporting
confidence: 88%
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“…identified an IAM > BAM > CAM rank order of electrophilic softness. This pattern matched the measured in chemico reactivity; a similar trend was previously observed where the low E LUMO compounds BAN and BAM were more thiol reactive than bromoacetate, which had a higher LUMO energy (Pals et al, 2016). These observations suggest electrophilic softness is a useful indicator of thiol/thiolate reactivity in chemico for α-halogenated carbonyl/nitrile containing DBPs.…”
Section: Resultssupporting
confidence: 88%
“…After exposure to DBPs (30 min), the remaining free thiol was quantified with Ellman’s reagent (Ellman, 1959) with minor modifications of the previously published protocol (Pals et al, 2016). For these experiments, Ellman’s reagent was prepared from stock solutions of 100 mM DTNB in dimethyl sulfoxide (DMSO), and 200 mM EDTA in deionized water diluted to 1 mM and 0.1 mM, respectively, in 200 mM Tris buffered deionized water (pH 8.0).…”
Section: Methodsmentioning
confidence: 99%
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