title: Predicting sorption of pharmaceuticals and personal care products onto soil and digested sludge using artificial neural networks.
abstract: A comprehensive analytical investigation of the sorption behaviour of a large selection of over-the-counter, prescribed pharmaceuticals and illicit drugs to agricultural soils and freeze-dried digested sludges is presented. Batch sorption experiments were carried out to identify which compounds could potentially concentrate in soils as a result of biosolid enrichment. Analysis of aqueous samples was carried out directly using liquid chromatography-tandem mass spectrometry (LC-MS/MS). For solids analysis, combined pressurised liquid extraction and solid phase extraction methods were used prior to LC-MS/MS. Solid-water distribution coefficients (K(d)) were calculated based on slopes of sorption isotherms over a defined concentration range. Molecular descriptors such as log P, pK(a), molar refractivity, aromatic ratio, hydrophilic factor and topological surface area were collected for all solutes and, along with generated K(d) data, were incorporated as a training set within a developed artificial neural network to predict K(d) for all solutes within both sample types. Therefore, this work represents a novel approach using combined and cross-validated analytical and computational techniques to confidently study sorption modes within the environment. The logarithm plots of predicted versus experimentally determined K(d) are presented which showed excellent correlation (R(2) > 0.88), highlighting that artificial neural networks could be used as a predictive tool for this application. To evaluate the developed model, it was used to predict K(d) for meclofenamic acid, mefenamic acid, ibuprofen and furosemide and subsequently compared to experimentally determined values in soil. Ratios of experimental/predicted K(d) values were found to be 1.00, 1.00, 1.75 and 1.65, respectively.
authors.affiliation: National Centre for Sensor Research, Dublin City University, Glasnevin, Dublin 9, Republic of Ireland. leon.barron@dcu.ie
authors.forename: Leon
authors.initials: L
authors.lastname: Barron
authors.forename: Josef
authors.initials: J
authors.lastname: Havel
authors.forename: Martha
authors.initials: M
authors.lastname: Purcell
authors.forename: Michal
authors.initials: M
authors.lastname: Szpak
authors.forename: Brian
authors.initials: B
authors.lastname: Kelleher
authors.forename: Brett
authors.initials: B
authors.lastname: Paull
mesh_terms: D000327:Adsorption; D008962:Models, Theoretical; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012722:Sewage; D012987:Soil / Q000032:analysis*; D012989:Soil Pollutants / Q000737:chemistry*; D053719:Tandem Mass Spectrometry
chemical_list: D004364:Pharmaceutical Preparations; D012722:Sewage; D012987:Soil; D012989:Soil Pollutants