DOI: 10.17029/31288b4b-8cff-49ee-9fae-6c651e7d4b2f
title: Supplementary material for 'Detection of pharmaceuticals in wastewater effluents – a comparison of the performance of Chemcatcher® and Polar Organic Compound Integrative Sampler'.

description: List of contents:
Identification of pharmaceutical compounds and development of LC/Q-ToF-MS database

Table S1 List of pharmaceuticals for which reference materials were purchased for Q-TOF-MS analysis

Stock and diluted pharmaceutical standard solutions

Creation of the searchable compound database library using Agilent software

Table S2 Chromatographic conditions Table S3 Mass spectrometer conditions

Compound extraction of targeted pharmaceuticals

Table S4 Parameters used for the ‘Batch Targeted Feature Extraction’ of compounds in extracts from POCIS and Chemcatcher® samplers

Table S5 Analyses of variance of the log10 transformed integrated peak areas for 2982 unknown compounds found at all sites (including duplicate deployment at WWTP 2 site) using the Chemcatcher® and POCIS. 

Table S6 Statistical output from the log10 transformed orthogonal regression analysis for the 68 pharmaceutical compounds found at all sites (including duplicate deployment at WWTP 2 site) using the Chemcatcher® and POCIS. 

Table S7 Three way analysis of variance of the log10 integrated peak areas for 68 pharmaceutical compounds accumulated in the Chemcatcher® and POCIS samplers in the four deployments. The treatments were pharmaceutical, site and sampler. Every interaction term was included.

Table S8 Multiple comparison between site means using a Bonferroni test with means in ascending order. The means with the same letter were not significantly different at the 5% level of probability. 

Table S9 Analysis of variance of the differences between log10 integrated peak areas for 68 pharmaceutical compounds accumulated in the Chemcatcher® samplers in two parallel deployments at WWTP B site. The factors used were deployment and compound, and an interaction term was calculated.

Table S10 Analysis of variance of the differences between log10 integrated peak areas for 68 pharmaceutical compounds accumulated in the POCIS samplers in two parallel deployments at WWTP B site. The factors used were deployment and compound, and an interaction term was calculated.

Fig. S1 Photograph of the POCIS device being assembled

Fig. S2 Photograph of the three component Chemcatcher® body (top assembled and bottom dissembled) with HLB-L receiving phase disk and PES membrane

Fig. S3 Photograph of triplicate Chemcatcher® samplers held on holder in deployment canister

Fig. S4 Photograph of triplicate POCIS held on holder ready to deploy in deployment canister

Fig. S5 Photograph of deployment of passive samplers in protective canister at the final effluent channel at WWTP site B

Fig. S6 Photographs of the distribution of HLB sorbent within a POCIS after disassembly. Each sampler deployed at (a) WWTP site B (deployment 1) and (b) WWTP site B (deployment 2). There was evidence that the HLB sorbent sagged towards the base of the sampler during deployment in the vertical plane.

Fig. S7 Photographs of HLB-L disks from retrieved Chemcatcher® sampler. Each sampler deployed at (a) WWTP site B (deployment 1) and (b) WWTP site B (deployment 2). 

Fig. S8 Plots of standardised residuals obtained from the orthogonal regression analysis of non-transformed data for the 68 pharmaceutical compounds found at all sites (including the duplicate deployment at site WWTP 2) using the Chemcatcher® and POCIS.

Fig. S9 Plots of standardised residuals obtained from the orthogonal regression analysis of log10 transformed data for the 68 pharmaceutical compounds found at all sites (including the duplicate deployment at site WWTP 2) using the Chemcatcher® and POCIS.

Fig. S10 Plots of standardised residuals obtained from the three-way analysis of variance of the orthogonal regression analysis of log10 transformed data for the 68 pharmaceutical compounds found at all sites (including the duplicate deployment at site WWTP 2) using the Chemcatcher® and POCIS.