Supplementary information to manuscript:

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Supplementary information to manuscript: Determination of benzotriazoles in water samples by concurrent derivatization-dispersive liquid-liquid microextraction followed by gas chromatography mass spectrometry J. Casadoa, R. Nescatellib, I. Rodrígueza, M. Ramila*, F. Marinib, R. Celaa aDepartment of Analytical Chemistry, Nutrition and Food Sciences, IIAA-Institute for Food Analysis and Research, University of Santiago de Compostela, R/Constantino Candeira SN, 15782 Santiago de Compostela, Spain. bDepartment of Chemistry, University of Rome “La Sapienza”. P.le Aldo Moro 5. Rome 00185, Italy

4 x10 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 +EI EIC(195.0215) Scan muestreo.D Smooth Counts vs. Acquisition Time (min) 11.2 11.3 11.4 11.5 11.6 11.7 11.8 11.9 12.0 12.1 12.2 12.3 12.4 5-ClBTri Peak 2 2 x10 -0.1 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 63.0247 77.0400 Counts (%) vs. Mass-to-Charge (m/z) 60 80 100 120 140 160 180 200 220 240 260 C8H6N3ClO+ M exp: 195.0193 M cal: 195.0194 Error: -0.1 mDa C8H6NClO+ M exp: 167.0131 M cal: 167.0132 C6H4N3Cl+ M exp: 153.0092 M cal: 153.0088 Error: 0.4 mDa C6H4NCl+ M exp: 125.0021 M cal: 125.0027 Error: -0.6 mDa C7H6N+ M exp: 104.0502 M cal: 104.0495 Error: 0.7 mDa C6H4N+ M exp: 90.0367 M cal: 90.0359 Error: 0.8 mDa Peak 1 C8H6N3ClO+ M exp: 195.0190 M cal: 195.0194 Error: -0.4 mDa 2 x10 -0.1 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 63.0225 Counts (%) vs. Mass-to-Charge (m/z) 60 80 100 120 140 160 180 200 220 240 260 C8H6NClO+ M exp: 167.0131 M cal: 167.0132 Error: -0.1 mDa C6H4N3Cl+ M exp: 153.0092 M cal: 153.0088 Error: 0.4 mDa C6H4NCl+ M exp: 125.0024 M cal: 125.0027 Error: -0.3 mDa C7H6N+ M exp: 104.0509 M cal: 104.0495 Error: 1.4 mDa C6H4N+ M exp: 90.0372 M cal: 90.0359 Error: 1.3 mDa Fig. S1. GC-QTOF-MS chromatogram of an acetylated standard solution of 5-chlorobenzotriazole (1000 ng mL-1) and accurate mass spectra of the two acetylated isomeric products.

Table S1. Experimental domain and responses for benzotriazole compounds in the Box-Behnken experimental factorial design.

Fig. S2. Comparison of responses (peak areas) between concurrent acetylation-DLLME (single-step approach) and acetylation followed by DLLME (two-step), n= 3 replicates. Error bars represent standard deviations.

Table S2. Linearity parameters using spiked aliquots (n= 7 levels, 0 Table S2. Linearity parameters using spiked aliquots (n= 7 levels, 0.05 to 20 ng mL-1 ) of different water samples and normalized slope ratios.