Ranking of concern, based on environmental indexes, for pharmaceutical and personal care products: An application to the Spanish case Sheyla Ortiz de García a, c, * , Gilberto Pinto Pinto c , Pedro A. García-Encina a , Rubén Irusta Mata b a Department of Chemical Engineering and Environmental Technology, University of Valladolid, Calle Dr. Mergelina s/n, 47011 Valladolid, Spain 1 b Department of Chemical Engineering and Environmental Technology, University of Valladolid, Paseo del Cauce 59, 47011 Valladolid, Spain 2 c Department of Chemistry, Faculty of Sciences and Technology, University of Carabobo, Av. Salvador Allende, Campus Bárbula, Carabobo, Bolivarian Republic of Venezuela 3 article info Article history: Received 9 April 2013 Received in revised form 8 June 2013 Accepted 17 June 2013 Available online Keywords: Bioaccumulation Persistence Pharmaceutical and personal care products Occurrence Ranking Toxicity abstract A wide range of Pharmaceuticals and Personal Care Products (PPCPs) are present in the environment, and many of their adverse effects are unknown. The emergence of new compounds or changes in regulations have led to dynamical studies of occurrence, impact and treatment, which consider geographical areas and trends in consumption and innovation in the pharmaceutical industry. A Quantitative study of StructureeActivity Relationship ((Q)SAR) was performed to assess the possible adverse effects of ninety six PPCPs and metabolites with negligible experimental data and establish a ranking of concern, which was supported by the EPA EPI SuiteÔ interface. The environmental and toxicological indexes, the persistence (P), the bioaccumulation (B), the toxicity (T) (extensive) and the occurrence in Spanish aquatic environments (O) (intensive) were evaluated. The most hazardous characteristics in the largest number of compounds were generated by the P index, followed by the T and B indexes. A high number of metabolites has a concern score equal to or greater than their parent compounds. Three PBT and OPBT rankings of concern were proposed using the total and partial ranking method (supported by a Hasse diagram) by the Decision Analysis by Ranking Techniques (DART) tool, which was recently recommended by the European Commission. An analysis of the sensibility of the relative weights of these indexes has been conducted. Hormones, antidepressants (and their metabolites), blood lipid regulators and all of the personal care products considered in this study were at the highest levels of risk according to the PBT and OPBT total rankings. Furthermore, when the OPBT partial ranking was performed, X-ray contrast media, H 2 blockers and some antibiotics were included at the highest level of concern. It is important to improve and incorporate useful indexes for the predicted environmental impact of PPCPs and metabolites and thus focus experimental analysis on the compounds that require urgent attention. Ó 2013 Elsevier Ltd. All rights reserved. Abbreviations: ATC, Therapeutic Chemical Classification System; B, bioaccumulation; BCF, bioconcentration factor; BIOWINÔ, software by US EPA for estimates probability of rapid aerobic and anaerobic biodegradation; CAS, chemical abstracts; ChV, chronic toxicity; DART, Decision Analysis by Ranking Techniques; ECOSAR, US EPA ecological structureeactivity relationship; EMEA, European Medicines Agency; EPA EPI SuiteÔ, Estimation Programs Interface SuiteÔ developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation; ERA, Environmental Risk Assessment; LC, level of concern; NOEC, no-observed effect concentration; NSAIDs, non- steroidal anti-inflammatory drugs; O, occurrence; OECD, Organization for Economic Co-operation and Development; P, persistence; PCPs, Personal Care Products; PECs, predicted environmental concentrations; PERs, physicalechemical property estimation routines; PhACs, Pharmaceutically Active Compounds; PNEC, predicted no effect concentration; POR, partial order ranking; PPCPs, Pharmaceutical and Personal Care products; (Q)SARs, Quantitative StructureeActivity Relationships; REACH, European Regulation for Registration Evaluation Authorization and Restriction of Chemicals; SARs, StructureeActivity Relationships; SMILES, Simplified Molecular Input Line Entry System; SRC, Syracuse Research Corporation; T, Toxicity; US EPA, United States Environmental Protection Agency; WWTP, Wastewater Treatment Plant. * Corresponding author. Department of Chemical Engineering and Environmental Technology, University of Valladolid, Calle Dr. Mergelina s/n, 47011, Valladolid, Spain. Tel.: þ34 983 423 171; fax: þ34 983 423 013. E-mail addresses: sheyla.ortiz@iq.uva.es, sortizk@uc.edu.ve, sheylaortiz@hotmail.com (S. Ortiz de García), gjpinto@uc.edu.ve (G.P. Pinto), pedro@iq.uva.es (P.A. García- Encina), rubiru@eii.uva.es (R.I. Mata). 1 Tel.: þ34 983423171; fax: þ34 983423013. 2 Tel.: þ34 983423693; fax: þ34 983423310. 3 Tel.: þ58 2418688229; fax: þ58 2418688229. Contents lists available at SciVerse ScienceDirect Journal of Environmental Management journal homepage: www.elsevier.com/locate/jenvman 0301-4797/$ e see front matter Ó 2013 Elsevier Ltd. All rights reserved. http://dx.doi.org/10.1016/j.jenvman.2013.06.035 Journal of Environmental Management 129 (2013) 384e397