Searching, Assessment, and Screening system for safer alternative chemicals

Searching, assessment, and screening system for safer alternative chemicals, GreenN (Green Next)

    e.g.

    warfarin (ISO); 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one [1](S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone [2](R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone [3]

    Chemical structure of PubChem CID 54678486

    Risk Level Help

    Chemical Substance Information

    • PubChem CID: 54678486
    • CAS: 81-81-2
    • EC NO: 201-377-6 [1]226-907-3 [2]226-908-9 [3]
    • Safety Data Sheet: Link
    • SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

    Hazard Assessment Overview Help

    Hazard Sunburst Chart Legend

    Hazard Assessment Summary Table Help CSV format XLSX format
    Reset


    Assessment Type Carcinogenicity Mutagenicity Reproductive Toxicity Developmental Toxicity Endocrine Disruption
    Hazard Assessment Level
    Low
    Low
    High
    High
    Insufficient data
    for classification
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    Assessment Type Acute Toxicity Systemic Toxicity - Single Dose Systemic Toxicity - Repeated Dose Neurotoxicity - Single Dose Skin Sensitization Respiratory Sensitization Skin Irritation Eye Irritation
    Hazard Assessment Level
    Very High
    Insufficient data
    for classification
    Insufficient data
    for classification
    Insufficient data
    for classification
    Insufficient data
    for classification
    Insufficient data
    for classification
    Insufficient data
    for classification
    Insufficient data
    for classification
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    Assessment Type Acute Aquatic Toxicity Chronic Aquatic Toxicity
    Hazard Assessment Level
    Insufficient data
    for classification
    Insufficient data
    for classification
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    Assessment Type Persistence Bioaccumulation
    Hazard Assessment Level
    Insufficient data
    for classification
    Insufficient data
    for classification
    Assessment Type Reactivity Flammability
    Hazard Assessment Level
    Insufficient data
    for classification
    Insufficient data
    for classification
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    Hazard Diagnostic Modules

    The Hazard Diagnostic Module consists of the following four computational chemistry methods. The predicted toxicity alerts are for reference only and should be evaluated together with other available data.

    1. Substructure Alerts
    2. Similarity Alerts
    3. Read-Across
    4. Classification Models

    SMARTS Pattern Endpoint Source Author Journal Reference
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    Physical and Chemical Properties

    Property Value Source
    Boiling Point 356 °C
    As reported: 356 °C @760 [mm Hg]
    Other sources (2)
    • Decomposes (NIOSH, 2024) — CAMEO Chemicals
    • decomposes — The National Institute for Occupational Safety and Health (NIOSH)
    		PAC Chemical Database, U.S. Department of Energy
    Melting Point 161.111 °C
    As reported: 322 °F (EPA, 1998)
    Other sources (2)
    • 161 °C — PAC Chemical Database, U.S. Department of Energy
    • 161.111 °C (322 °F) — The National Institute for Occupational Safety and Health (NIOSH)
    		CAMEO Chemicals
    Vapor Pressure 0.011999 kPa
    As reported: 0.09 mmHg at 71 °F (NIOSH, 2024)
    Other sources (6)
    • 0.011999 kPa (0.09 [mmHg]) — Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    • 0.011999 kPa (0.09 mmHg at 71 °F) — Occupational Safety and Health Administration (OSHA)
    • 1.33322e-06 kPa (0.00001 [mm Hg] @25 °C) — PAC Chemical Database, U.S. Department of Energy
    • 0.011999 kPa ((71 °F): 0.09 mmHg) — The National Institute for Occupational Safety and Health (NIOSH)
    • 1.5X10-3 mPa /1.125X10-8 mm Hg/ at 25 °C — Hazardous Substances Data Bank (HSDB)
    • Vapor pressure, Pa at 20 °C: (negligible) — ILO-WHO International Chemical Safety Cards (ICSCs)
    		CAMEO Chemicals
    Solubility 17 mg·L⁻¹
    As reported: 17 mg/L (at 20 °C)
    Other sources (8)
    • 17 mg·L⁻¹ (In water, 17 mg/L at 20 °C) — Hazardous Substances Data Bank (HSDB)
    • 17 mg·L⁻¹ (0.017 mg/mL at 20 °C) — Human Metabolome Database (HMDB)
    • 0.002 % (NIOSH, 2024) — CAMEO Chemicals
    • Solubility: 1 g in 1.5 mL water, 1.9 mL alcohol, >10,000 mL chloroform, >10,000 mL ether /Warfarin potassium/ — Hazardous Substances Data Bank (HSDB)
    • Soluble in acetone, dioxane; moderately soluble in methanol, ethanol, isopropanol, some oils; freely soluble in alkaline aqueous solution (forms a water-sol sodium salt); practically insoluble in benzene, cyclohexane, Skellysolves A and B. — Hazardous Substances Data Bank (HSDB)
    • In acetone 65, chloroform 56, dioxane 100 (all in g/L, 20 °C) — Hazardous Substances Data Bank (HSDB)
    • Solubility in water, g/100ml at 20 °C: 0.0017 (very poor) — ILO-WHO International Chemical Safety Cards (ICSCs)
    • 0.002% — The National Institute for Occupational Safety and Health (NIOSH)
    		DrugBank
    Density 1.4 g·cm⁻³
    As reported: Relative density (water = 1): 1.4
    		 ILO-WHO International Chemical Safety Cards (ICSCs)
    Partition Coefficient (LogP) 2.7
    Other sources (4)
    • 2.7 (log Kow = 2.70) — Hazardous Substances Data Bank (HSDB)
    • 2.7 (2.70) — Human Metabolome Database (HMDB)
    • 2.6 — ILO-WHO International Chemical Safety Cards (ICSCs)
    • 2.4 — SangsterLogP
    		DrugBank

    Source: PubChem

    Safer Alternatives

    Safer alternatives are referenced from current safer chemical databases and software logic, divided into the following three categories:

    1. The system compiles industrial uses of chemicals from the US EPA ChemView database and integrates them with the US EPA Safer Chemical Ingredients to create a safer alternatives list for each chemical. Chemicals may have multiple industrial uses, so the system uses an accordion-style display. Click the 'Suggested Safer Alternatives' tab to expand the table. If the use is broad (e.g., 'Commercial use'), the list may include more specific uses (e.g., 'Solvent'). If no information is available, refer to 'By Industrial Use (Full List)' for manual filtering.
    2. Categorized by industrial use (full list). This list contains safer chemicals for industrial uses, not necessarily replacements for the chemical on this page. You may filter by industrial use via the search bar at the top right of this tab, e.g., filter by 'Antioxidants'. Source: Safer Chemical Ingredients List
    3. Categorized by structural similarity, requiring:
      • Find chemicals with similar functional groups based on structural similarity (Tanimoto coefficient ≥ 0.8), likely having similar functions.
      • Chemicals identified as lower risk by risk assessment, such as level 3, level 4, or insufficient data.
      Practical substitution feasibility still requires domain knowledge and reference to physicochemical properties. For insufficient data (U), it means current hazard and risk assessment information is limited; thus, selection should be cautious and toxicology studies should be reviewed.
    4. Based on real-world case studies. Source: OECD SAAT

    Based on substructure, the system lists chemicals with risk levels 3 (usable but safer alternatives may be sought), 4 (safer chemicals), or insufficient data (U: not enough data to determine risk level). Information

    Due to GreenN data source limitations, there are currently no directly matched safer alternatives.
    Download: SCIL (CSV) SCIL (XLSX) ZeroPM PFAS (CSV) ZeroPM PFAS (XLSX) SUBSPORT+ case alternatives (CSV) SUBSPORT+ case alternatives (XLSX)
    Name CAS Industrial Use Safety Notes
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    This chemical is not listed in the ZeroPM PFAS alternative assessment database.
    OECD SAAT alternative case studies

    Full list of OECD SAAT case studies (not filtered by chemical).

    Case Study Name Link Publish Date Publishing Organization Related Products Description

    Contents

    1. Risk Level
    2. Chemical Substance Information
    3. Hazard Assessment Overview
    4. Hazard Assessment Summary Table
    5. Hazard Diagnostic Modules
    6. Safer Alternatives