title: (1)H NMR-based metabolomics of Daphnia magna responses after sub-lethal exposure to triclosan, carbamazepine and ibuprofen.
abstract: Pharmaceuticals and personal care products are a class of emerging contaminants that are present in wastewater effluents, surface water, and groundwater around the world. There is a need to determine rapid and reliable bioindicators of exposure and the toxic mode of action of these contaminants to aquatic organisms. (1)H nuclear magnetic resonance (NMR)-based metabolomics in combination with multivariate statistical analysis was used to determine the metabolic profile of Daphnia magna after exposure to a range of sub-lethal concentrations of triclosan (6.25-100μg/L), carbamazepine (1.75-14mg/L) and ibuprofen (1.75-14mg/L) for 48h. Sub-lethal triclosan exposure suggested a general oxidative stress condition and the branched-chain amino acids, glutamine, glutamate, and methionine emerged as potential bioindicators. The aromatic amino acids, serine, glycine and alanine are potential bioindicators for sub-lethal carbamazepine exposure that may have altered energy metabolism. The potential bioindicators for sub-lethal ibuprofen exposure are serine, methionine, lysine, arginine and leucine, which showed a concentration-dependent response. The differences in the metabolic changes were related to the dissimilar modes of toxicity of triclosan, carbamazepine and ibuprofen. (1)H NMR-based metabolomics gave an improved understanding of how these emerging contaminants impact the keystone species D. magna.
authors.affiliation: Department of Chemistry, University of Toronto, 80St. George Street, Toronto, ON, M5S 3H6, Canada; Environmental NMR Centre and Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada.
authors.forename: Vera
authors.initials: V
authors.lastname: Kovacevic
authors.affiliation: Department of Chemistry, University of Toronto, 80St. George Street, Toronto, ON, M5S 3H6, Canada; Environmental NMR Centre and Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada.
authors.forename: André J
authors.initials: AJ
authors.lastname: Simpson
authors.affiliation: Department of Chemistry, University of Toronto, 80St. George Street, Toronto, ON, M5S 3H6, Canada; Environmental NMR Centre and Department of Physical and Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON, M1C 1A4, Canada. Electronic address: myrna.simpson@utoronto.ca.
authors.forename: Myrna J
authors.initials: MJ
authors.lastname: Simpson
mesh_terms: D000818:Animals; D000891:Anti-Infective Agents, Local / Q000633:toxicity; D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000633:toxicity; D000927:Anticonvulsants / Q000633:toxicity; D002220:Carbamazepine / Q000633:toxicity*; D003621:Daphnia / Q000187:drug effects / Q000378:metabolism*; D007052:Ibuprofen / Q000633:toxicity*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D055442:Metabolome / Q000187:drug effects*; D055432:Metabolomics / Q000379:methods*; D014260:Triclosan / Q000633:toxicity*; D014874:Water Pollutants, Chemical / Q000633:toxicity
chemical_list: D000891:Anti-Infective Agents, Local; D000894:Anti-Inflammatory Agents, Non-Steroidal; D000927:Anticonvulsants; D014874:Water Pollutants, Chemical; D002220:Carbamazepine; D014260:Triclosan; D007052:Ibuprofen
keywords: Aquatic toxicology; Bioindicators; Daphnia magna; Metabolomics; Mode of action; Personal care products; Pharmaceuticals