GEMAS: Prediction of solid-solution phase partitioning coefficients (Kd) for oxoanions and boric acid in soils using mid-infrared diffuse reflectance spectroscopy

Janik, L. J.; Forrester, S. T.; Soriano Disla, J. M.; Kirby, J. K.; Mclaughlin, M. J.; Reimann, C.; Albanese, Stefano; Andersson, M.; Baritz, R.; Batista, M. J.; Bel lan, A.; Birke, M.; Cicchella, D.; Demetriades, A.; DE VIVO, Benedetto; De Vos, W.; Dinelli, E.; _duriš, M.; Dusza Dobek, A.; Eggen, O. A.; Eklund, M.; Ernstsen, V.; Filzmoser, P.; Flight, D. M. A.; Fuchs, M.; Fügedi, U.; Gilucis, A.; Gosar, M.; Gregorauskiene, V.; De Groot, W.; Gulan, A.; Halamic, J.; Haslinger, E.; Hayoz, P.; Hoffmann, R.; Hoogewerff, J.; Hrvatovic, H.; Husnjak, S.; Jordan, G.; Kaminari, M.; Klos, V.; Krone, F.; Kwecko, P.; Kuti, L.; Ladenberger, A.; Lima, Annamaria; Locutura, J.; Lucivjansky, P.; Mann, A.; Mackovych, D.; Malyuk, B. I.; Maquil, R.; Meuli, R. G.; Mol, G.; Negrel, P.; O’Connor, P.; Oorts, K.; Ottesen, R. T.; Pasieczna, A.; Petersell, W.; Pfleiderer, S.; Ponnavic, M.; Prazeres, C.; Rauch, U.; Radusinovic, S.; Sadeghi, M.; Salpeteur, I.; Scanlon, R.; Schedl, A.; Scheib, A. J.; Schoeters, I.; Sellersj€o, E.; Slaninka, I.; Šorša, A.; Srvkota, R.; Stafilov, T.; Tarvainen, T.; Trendavilov, V.; Valera, P.; Verougstraete, V.; Vidojevic, D.; Zomeni, Z.

doi:10.1002/etc.2821

The authors’ aim was to developrapid and inexpensive regression models forthe prediction of partitioningcoefﬁcients(Kd), deﬁnedastheratioofthetotalorsurface-boundmetal/metalloidconcentrationofthesolidphasetothetotalconcentrationinthesolution phase. Values of Kd were measured for boric acid (B[OH]30) and selected added soluble oxoanions: molybdate (MoO42–), antimonate (Sb[OH]6–), selenate (SeO42–), tellurate (TeO42–) and vanadate (VO43–). Models were developed using approximately 500 spectrally representativesoilsoftheGeochemicalMappingofAgriculturalSoilsofEurope(GEMAS)program.Thesecalibrationsoilsrepresented themajorpropertiesofthe entire4813 soilsoftheGEMASproject.Multiple linear regression(MLR)from soilproperties,partialleastsquares regression (PLSR) using mid-infrared diffuse reﬂectance Fourier-transformed (DRIFT) spectra, and models using DRIFT spectra plus analytical pH values (DRIFTþpH), were compared with predicted log Kdþ1 values. Apart from selenate (R2¼0.43), the DRIFTþpH calibrations resulted in marginally better models to predict log Kdþ1 values (R2¼0.62–0.79), compared with those from PSLR-DRIFT (R2¼0.61–0.72) and MLR (R2¼0.54–0.79). The DRIFTþpH calibrations were applied to the prediction of log Kdþ1 values in the remaining 4313 soils. An example map of predicted log Kdþ1 values for added soluble MoO42– in soils across Europe is presented.TheDRIFTþpHPLSRmodels providedarapidand inexpensivetool toassess theriskofmobilityand potentialavailability of boric acid and selected oxoanions in European soils. For these models to be used in the prediction of log Kdþ1 values in soils globally, additional research will be needed to determine if soil variability is accounted on the calibration.

GEMAS: Prediction of solid-solution phase partitioning coefficients (Kd) for oxoanions and boric acid in soils using mid-infrared diffuse reflectance spectroscopy / Janik, L. J.; Forrester, S. T.; Soriano Disla, J. M.; Kirby, J. K.; Mclaughlin, M. J.; Reimann, C.; Albanese, Stefano; Andersson, M.; Baritz, R.; Batista, M. J.; Bel lan, A.; Birke, M.; Cicchella, D.; Demetriades, A.; DE VIVO, Benedetto; De Vos, W.; Dinelli, E.; _duriš, M.; Dusza Dobek, A.; Eggen, O. A.; Eklund, M.; Ernstsen, V.; Filzmoser, P.; Flight, D. M. A.; Fuchs, M.; Fügedi, U.; Gilucis, A.; Gosar, M.; Gregorauskiene, V.; De Groot, W.; Gulan, A.; Halamic, J.; Haslinger, E.; Hayoz, P.; Hoffmann, R.; Hoogewerff, J.; Hrvatovic, H.; Husnjak, S.; Jordan, G.; Kaminari, M.; Klos, V.; Krone, F.; Kwecko, P.; Kuti, L.; Ladenberger, A.; Lima, Annamaria; Locutura, J.; Lucivjansky, P.; Mann, A.; Mackovych, D.; Malyuk, B. I.; Maquil, R.; Meuli, R. G.; Mol, G.; Negrel, P.; O’Connor, P.; Oorts, K.; Ottesen, R. T.; Pasieczna, A.; Petersell, W.; Pfleiderer, S.; Ponnavic, M.; Prazeres, C.; Rauch, U.; Radusinovic, S.; Sadeghi, M.; Salpeteur, I.; Scanlon, R.; Schedl, A.; Scheib, A. J.; Schoeters, I.; Sellersj€o, E.; Slaninka, I.; Šorša, A.; Srvkota, R.; Stafilov, T.; Tarvainen, T.; Trendavilov, V.; Valera, P.; Verougstraete, V.; Vidojevic, D.; Zomeni, Z.. - In: ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. - ISSN 0730-7268. - 3:2(2015), pp. 235-246. [10.1002/etc.2821]