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  2. Toolbox
  3. Hazard and exposure screening
A diagram of the tools included in Mistra SafeChem's toolbox

Toolbox: Hazard and exposure screening

Defined approaches (DAs) are characterised by the combination of in littero, in silico and in vitro methods for hazard prediction in a decision framework. The starting point is usually a situation when there is insufficient literature data to say if a chemical is hazardous in a particular manner.

If data is not available, in silico tools are applied as appropriate and results provided that can be used as a basis for a decision based on certainty is made either to advise on hazard or move to a biological test to confirm or not the hazardous property. DAs are not necessarily regulatory compatible, based on guidelines of acceptance, but allow screening decisions to be made. DAs in mutagenesis, hormone disruption and skin sensitization are currently the focus, where decision points are clearly defined.

Suspect and non-target screening

An analytical toolbox including GC/MS (gas chromatography/mass spectrometry) and LC/HRMS (liquid chromatography with high resolution mass spectrometer) allowing a broad screening, tentative identification and relative quantification of a priori unknown chemicals and supporting the inclusion of chemical risks in life-cycle assessment in chemical processes, such as textile production.
Contact: Ulrika Nilsson, Gunnar Thorsén, Jon Martin
Articles:
Cellulose Nanocrystals from Postconsumer Cotton and Blended Fabrics: A Study on Their Properties, Chemical Composition, and Process Efficiency External link, opens in new window.
Disperse azo dyes, arylamines and halogenated dinitrobenzene compounds in synthetic garments on the Swedish market External link, opens in new window.
Status: Ready to use

Non-target screening, focus textile

A fully automated solvent-free high-throughput analytical method for screening of health hazards in textiles. The method is based on automated thermal desorpion online with GC/MS (gas chromatography/mass spectrometry). Under discussion as a standardized method for textile screening.
Contact: Ulrika Nilsson
Article: Solvent-free automated thermal desorption-gas chromatography/mass spectrometry for direct screening of hazardous compounds in consumer textiles External link, opens in new window.
Status:
Ready to use

Non-target screening, surface water monitoring

Procedure for screening and charaterization of chemical substances in water. Water samples are filtered and injected directly into LC-Orbitrap-HRMS by online solid phase extraction and data acquisition in positive and negative mode with data-independent MS2 analysis. Data pre-processing in MS-DIAL, spectral matching to MassBank and GNPS, and option for molecular networking and in silico structure predictions.
Contact: Jon Martin
Article: Nontarget Analysis of Polluted Surface Waters in Bangladesh Using Open Science Workflows External link, opens in new window.
Status: Ready to use

Non-target sampling of surfaces and air

Pre-cleaned polydimethylsiloxane (PDMS) sheets and foam are exposed to commercial materials (e.g. surface materials in cars) or air (e.g. car cabin) and analyzed by target or non-target analysis.
Contact: Jon Martin
Article: Silicone Foam for Passive Sampling and Nontarget Analysis of Air External link, opens in new window.
Status: Ready to use

AI-based prediction tools

In silico toolbox containing models for twelve endocrine receptors, three CMR (carcinogenicity, mutagenicity and reproductive toxicity prediction) related models and two ecotoxicological endpoints (biodegradation, persistence).
Contact: Swapnil Chavan
Article: Manuscript in progress
Status: Ready to use

Machine learning based tools (1)

The Cytiva machine learning tool of in silico toolbox contains models for carcinogenicity, mutagenicity, reproductive toxicity, skin sensitization, eye irritation, eye corrosion and 14 endocrine disruption endpoints.
Contact: Ziye Zheng
Article: Manuscript in progress
Status: Ready to use

Machine learning based tools (2)

In silico toolbox containing models for 23 endocrine receptors, three ecotoxicological endpoints (biodegradation, bioaccumulation, persistence), and several other toxicological endpoints (carcinogenicity, mutagenicity and reproductive toxicity).
Contact: Ulf Norinder 
Articles:
In Silico Identification of Potential Thyroid Hormone System Disruptors among Chemicals in Human Serum and Chemicals with a High Exposure Index External link, opens in new window.
Predicting Endocrine Disruption Using Conformal Prediction – A Prioritization Strategy to Identify Hazardous Chemicals with Confidence External link, opens in new window.
Status: Ready to use

Pool of existing computational methods

Assimilation and description of a pool of computational methods for chemical risk and hazard prediction utilizing existing literature data and methods as well as to indicate future development of improved models using state-of-the-art machine learning technologies.
Contact: Swapnil Chavan, Ulf Norinder
Status: Ready to use

Biodegradation prediction

Application of a selection of in silico tools for the prediction of ready biodegradability and (bio)degradation timeframe/persistence of chemicals and chemical alternatives for substitution. Evaluation of in silico predictions using experimental (bio)degradation testing according to OECD guidelines.
Contact: Gunnar Thorsén, Ioannis Liagkouridis
Status: Ready to use

Biotransformation prediction

Application of a selection of (bio)transformation pathway prediction tools for the prediction of plausible abiotic and biotic transformation pathways and products of chemicals and chemical alternatives. Evaluation of in silico predictions using experimental (bio)degradation testing according to OECD guidelines in combination with suspect screening analytical techniques. A methodology involving the combined use of in silico tools, experimental testing and suspect screening methods for the prediction and identification of transformation products.
Contact: Gunnar Thorsén, Ioannis Liagkouridis
Articles: Manuscript in progress.
Status: Ready to use

Eye irritation and skin sensititation predictions based on solubility parameters

Prediction of eye irritation and skin sensititation using Hansen solubility parameters and predicted pKa values.
Contact: Martin Andersson, Mikael Kjellin
Article: In Silico Prediction of Eye Irritation Using Hansen Solubility Parameters and Predicted pKa Values External link, opens in new window.
Status: Ready to use

In the in vitro toolbox, Mistra SafeChem has a battery of tools that can be used for defined approaches. These include tools for mutagensis potential using 2-strain, non GLP micro Ames assay and skin sensitization by using the hCLAT cell assay. There is also an option for performing peptide binding assays for chemical haptenisation using S-9 mixes. Furthermore, as a surrogate for liver toxicity potential human hepatocyte toxicity can be assayed using HepG2. Hormone disruption assays can be performed using a contract laboratory (BDS) using Callux-reporter gene constructs.

High-throughput screening methods for combinatorial toxicity testing

High-throughput screening (HTS) methods for combinatorial toxicity testing that can be combined with exposomics and applied in case studies to assess potential human and ecological hazards from mixtures of chemicals.
Contact: Oskar Karlsson, Magnus Breitholtz
Status: In development

High-content screening protocols for ecotoxicological testing in Daphnia magna

Novel high-content screening (HCS) methods to determine hazard properties and better predict ecotoxicological effects in aquatic keystone species.
Contact: Oskar Karlsson, Magnus Breitholtz
Article: Manuscript in progress
Status: In development

High-content screening of cell phenotypes

Cell painting assay, which allows detailed phenotypical cell profiling by using high-content screening (HCS), multiplexing six stains, and automatic image analysis. This novel tool captures large amounts of unbiased information to quantify the cellular state after a chemical perturbation.
Contact: Oskar Karlsson
Article: High-content analysis shows synergistic effects of low perfluorooctanoic acid (PFOS) and perfluorooctane sulfonic acid (PFOA) mixture concentrations on human breast epithelial cell carcinogenesis External link, opens in new window.
Status: Ready to use