Simple categorization of the risks of pharmaceutical contaminants in water

Published: 19 September 2023| Version 1 | DOI: 10.17632/s88kptkf8j.1


This dataset is a tool that categorizes different pharmaceutical compounds into a ratings matrix that describes the risks associated with each compound based on (i) the amount of the compound that is excreted and not metabolized, (ii) the toxic dose (overdose), (iii) toxicity in Daphnia magna (iv) toxicity in Pimephales promelas fish, (v) solubility in water, and (vi) half-life in the environment. The 30 compounds displayed in the ratings matrix were selected from previous studies carried out in Colombia which looked at hospital wastewater [1, 2], urban wastewater [3], tributaries and effluents from wastewater treatment plants [2, 4], and European directives denoting hazardous substances in drinking water [5, 6]. Additionally, comparisons were carried out using toxicity data for the bioindicator organism Daphnia magna [7], considering the LC50 of the compounds applied to D. magna over a 48-h period (LC50/48 h) [8, 9], and Pimephales promelas, considering the LC50 of the compound applied to P. promelas for a time of 96 h. (LC50/96 h) [10, 11]. The scores associated with each item were normalized to 100 points. The highest score was assigned to the toxicity in aquatic organisms, followed by the solubility in water and the behavior of each of the compounds in the environment (half-life in the environment), bearing in mind that water sources are ultimately where products like medicines end up [12]. The rating ranges and parameters of each compound were selected considering the information available in the NCCOS (Pharmaceuticals in the Environment) [13], DrugBanK [14] and NormanDatabase databases, and the information presented on the website of the Online Medicine Information Center (Centro de Información Online de Medicamentos) of the Spanish Agency for Medicines and Health Products (Agencia española de Medicamentos y Productos Sanitarios - CIMA-AEMPS) [15].


Steps to reproduce

The 30 compounds were rated following the process described below: (i) Amount excreted and not metabolized This parameter was obtained by multiplying the percentage of the drug excreted in its unaltered form (without changes), by the maximum recommended dose per day for an adult person, in mg/day. The highest value was assigned to unaltered compounds excreted in a greater quantity than other compounds (lower score), as this means they have a greater presence in wastewater with respect to the amount consumed. Non-steroidal anti-inflammatory drugs (NSAID) such as ibuprofen and antibiotics (e.g., Penicillin, Ciprofloxacin, Amoxicillin) were generally found to be excreted without changes. (ii) Toxic dose (overdose) A higher score was established for a compound in which even a dose of low concentration would have a toxic effect. In this regard, the hormone Ethinyl-estradiol presented the highest risk of toxic dose. (iii) Toxicity to Daphnia magna Higher scores were assigned to compounds where the lowest concentrations would cause biomarkers to exhibit LC50. Medicines such as Ibuprofen, Doxycycline, Naproxen, Penicillin and Levothyroxine presented the highest scores. (iv) Toxicity to Pimephales promelas Higher scores were assigned to lower LC50 concentrations. NSAIDs such as Ibuprofen and Naproxen and antibiotics such as Doxycycline and Clarithromycin presented the highest toxicity scores. (v) Solubility of the compounds in water A higher score was assigned to the compounds that presented a greater solubility in water. Some of the compounds with the highest scores were the antibiotic Ciprofloxacin and the anti-inflammatory Acetminofen. (vi) Half-life in the environment Higher scores were assigned to the compounds that had a half-life equal to or greater than 365 days, as this represents a greater impact on the environment in terms of the compound reaching water sources. There is no specific information regarding this parameter for all the compounds analyzed. The compound with the longest half-life in the environment out of the 30 base compounds studied was Carbamazepine.


Icahn School of Medicine at Mount Sinai, Universidad de Narino, Universidad Del Rosario


Pharmaceuticals Regulation, Surface Water, Emerging Contaminant, Wastewater


Sistema General de Regalías de Colombia

Development, Transfer of technology and knowledge for the detection, characterization and degradation of SARS-CoV-2 and emerging contaminants in urban wastewater in Departamento de Nariño (BPIN: 2020000100770).