Screening and prioritising persistent, mobile and toxic chemicals: development and application of a robust scoring system

Abstract

Abstract Background Lately scientific and societal concern has emerged about persistent (P), mobile (M) and toxic (T) chemicals. Such chemicals, like some polyfluoroalkyl acids (PFAAs), are of concern due to their high mobility and persistence in aquatic compartments which relates to long-term biotic exposure and difficult removal from drinking water. In this study, a screening approach for identification of PMT chemicals was developed and applied to 6158 diverse chemicals. Results Chemicals are given a continuous score for P, M and T potential based on the modelled indicators (low to moderate potential is a score of 0–0.33, high potential is a score of 0.33–0.5 and very high potential a score of 0.5–1). The P score was based on the estimated aquatic environmental half life and the M score on the chemical’s organic carbon/water partition coefficient (Koc) using respectively the BIOWIN3 and KocWIN QSAR models of EPISuite™. The T score was based on the indicators for five human health endpoints: carcinogenicity (c), mutaganicity (m), reprotoxicity (r), endocrine disruption (ED) and general repeated dose systemic toxicity. Structural alerts for these endpoints taken from the OECD QSAR Toolbox™ and Toxtree™ were used as indicators of potential (human) toxicity. Chemical similarity values to Substances of Very High Concern (SVHC) with c, m and/or r properties were also included. Value functions were developed to translate the presence of alerts and similarity to the existing SVHCs to values between 0 and 1. Subsequently, all values were also aggregated to an overall PMT score, again ranging from 0 to 1. Applying the approach to chemicals from the Inventory of Existing Commercial chemical Substances, which are also REACH registered, resulted in 15% of the chemicals receiving high scores (≥ 0.33) for all three (P-, M- and T-) indicators and 4% getting very high scores (≥ 0.5) for both the P- and M-indicators. Conclusions The approach confirmed the properties of chemicals classified as SVHC due to PMT properties (e.g. 1,4-dioxane), illustrating the ability of the approach to identify PMT chemicals of concern. Water regulators, drinking water suppliers and others can use this approach to identify potential PMT/vPvM chemicals that need further investigation.