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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
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Ranking REACH registered neutral, ionizable and ionic organic chemicals based on their aquatic persistency and
H P H Arp1, T N Brown, U Berger
1Norwegian Geotechnical Institute, Postboks 3930 Ullevål Stadion, NO-0806 Oslo, Norway. hpa@ngi.no.
Environmental Science. Processes & Impacts
|June 20, 2017
Summary
A new screening method identifies persistent and mobile organic compounds (PMOCs) in drinking water. Many industrial chemicals, especially ionic ones, rank high as potential PMOCs, posing risks to water sources.
Area of Science:
- Environmental Chemistry
- Water Quality Assessment
- Chemical Risk Analysis
Background:
- Contaminants in drinking water pose risks if mobile in aquatic environments and persistent through treatment.
- Existing data on industrial chemicals under EU REACH legislation is vast but requires targeted analysis for water contamination potential.
- Identifying Persistent and Mobile Organic Compounds (PMOCs) is crucial for proactive water source protection.
Purpose of the Study:
- To develop and apply a screening procedure to rank organic compounds based on their persistence and mobility in aquatic environments.
- To assess the potential of industrial substances registered under EU REACH (as of Dec 2014) to become PMOCs.
- To identify chemicals that pose the greatest threat to drinking water sources.
Main Methods:
- Screening procedure developed to classify neutral, ionizable, and ionic organic compounds as PMOCs.
- Minimum criteria: freshwater half-life > 40 days and log Doc < 4.5 (pH 4-10).
- Data prioritization: Experimental data > Quantitative Structure-Activity Relationships (QSARs) > Iterative Fragment Selection (IFS) QSAR.
Main Results:
- 52% of unique REACH structures met the minimum PMOC criteria; 21% achieved the highest PMOC ranking (half-life > 40 days, log Doc < 1.0).
- Ionic compounds showed higher PMOC rankings (44%) compared to ionizable (30%) and neutral (9%) substances.
- Predicted hydrolysis products exhibited increased mobility, enhancing their PMOC potential compared to parent compounds.
Conclusions:
- The developed screening procedure effectively identifies and ranks potential PMOCs from large chemical datasets like REACH.
- A significant portion of industrial chemicals, particularly ionic ones and their degradation products, are identified as high-priority PMOCs.
- This ranking system provides a valuable tool for prioritizing monitoring and risk management strategies for drinking water safety.
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