title: Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water.
abstract: There has been great interest in environmental analytical chemistry in developing screening methods based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) for emerging contaminants. Using HRMS, compound identification relies on the high mass resolving power and mass accuracy attainable by these analyzers. When dealing with wide-scope screening, retention time prediction can be a complementary tool for the identification of compounds, and can also reduce tedious data processing when several peaks appear in the extracted ion chromatograms. There are many in silico, Quantitative Structure-Retention Relationship methods available for the prediction of retention time for LC. However, most of these methods use commercial software to predict retention time based on various molecular descriptors. This paper explores the applicability and makes a critical discussion on a far simpler and cheaper approach to predict retention times by using LogKow. The predictor was based on a database of 595 compounds, their respective LogKow values and a chromatographic run time of 18min. Approximately 95% of the compounds were found within 4.0min of their actual retention times, and 70% within 2.0min. A predictor based purely on pesticides was also made, enabling 80% of these compounds to be found within 2.0min of their actual retention times. To demonstrate the utility of the predictors, they were successfully used as an additional tool in the identification of 30 commonly found emerging contaminants in water. Furthermore, a comparison was made by using different mass extraction windows to minimize the number of false positives obtained.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Richard
authors.initials: R
authors.lastname: Bade
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Lubertus
authors.initials: L
authors.lastname: Bijlsma
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. Sos Baynat s/n, E-12071 Castellón, Spain. Electronic address: felix.hernandez@uji.es.
authors.forename: Felix
authors.initials: F
authors.lastname: Hernández
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D019295:Computational Biology / Q000379:methods*; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000379:methods*; D010575:Pesticides / Q000032:analysis*; D012984:Software; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D010575:Pesticides; D014874:Water Pollutants, Chemical
keywords: Emerging contaminants; Liquid chromatography; Pesticides; Retention time prediction; Time-of-Flight mass spectrometry; Water