Searching, Assessment, and Screening system for safer alternative chemicals

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

    e.g.

    1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester

    Chemical structure of PubChem CID 6505

    Risk Level Help

    Chemical Substance Information

    • PubChem CID: 6505
    • CAS: 77-90-7
    • SMILES: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C

    Hazard Assessment Overview Help

    Hazard Sunburst Chart Legend

    Hazard Assessment Summary Table Help CSV format XLSX format
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    Assessment Type Carcinogenicity Mutagenicity Reproductive Toxicity Developmental Toxicity Endocrine Disruption
    Hazard Assessment Level
    Low
    Low
    Insufficient data
    for classification
    Insufficient data
    for classification
    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
    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
    Insufficient data
    for classification
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    Assessment Type Acute Aquatic Toxicity Chronic Aquatic Toxicity
    Hazard Assessment Level
    Very High
    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 331 °C
    As reported: 331 °C at 732 mm Hg
    Other sources (3)
    • 326 °C (Boiling Point: 326 °C (purity not stated)) — Hazardous Substances Data Bank (HSDB)
    • 172.00 to 173.00 °C. @ 1.00 mm Hg — Human Metabolome Database (HMDB)
    • 172-174 °C (1 mm Hg) — Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    		Hazardous Substances Data Bank (HSDB)
    Melting Point -80 °C Human Metabolome Database (HMDB)
    Flash Point 204 °C
    Other sources (1)
    • 113 °C (113 °C - closed cup) — Hazardous Substances Data Bank (HSDB)
    		Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    Vapor Pressure 6.06615e-07 kPa
    As reported: 0.00000455 [mmHg]
    Other sources (1)
    • 0.133322 kPa (VP: 1 mm Hg at 173 °C) — Hazardous Substances Data Bank (HSDB)
    		Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    Solubility 5 mg·L⁻¹
    As reported: In water, 5 mg/L, temp not specified
    Other sources (6)
    • 4.49 mg·L⁻¹ (In water, 4.49 mg/L at 20 °C) — Hazardous Substances Data Bank (HSDB)
    • 1.7 mg·L⁻¹ (In water, 1.7 mg/L at 25 °C) — Hazardous Substances Data Bank (HSDB)
    • 5 mg·L⁻¹ (0.005 mg/mL) — Human Metabolome Database (HMDB)
    • Soluble in organic solvents — Hazardous Substances Data Bank (HSDB)
    • insoluble in water; soulble in alcohol; miscible in oil — Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    • (in ethanol) — Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    		Hazardous Substances Data Bank (HSDB)
    Density 1.046 at 25 °C
    Other sources (2)
    • Distillation range: 172-174 °C (1 mm Hg); bulk density= 8.74 lb/gal (25 °C); combustible — Hazardous Substances Data Bank (HSDB)
    • 1.045-1.055 — Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    		Hazardous Substances Data Bank (HSDB)
    Partition Coefficient (LogP) 4.92
    As reported: log Kow = 4.92
    		 Hazardous Substances Data Bank (HSDB)

    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

    Download: CSV format XLSX format
    Name CAS Industrial Use Safety Risk Level Data Source Notes

    Download: CSV format XLSX format
    Name CAS Industrial Use Safety Risk Level Data Source Notes

    Download: CSV format XLSX format
    Name CAS Industrial Use Safety Risk Level Data Source Notes

    Download: CSV format XLSX format
    Name CAS Industrial Use Safety Risk Level Data Source Notes
    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.
    SUBSPORT+ substitution case stories

    Real-world substitution cases involving this chemical, from the SUBSPORT+ case story database (English records).

    Case Role of this chemical Alternative Sector Function Implementation Reason for substitution
    Alternatives to phthalates in toys and childcare articles. Used as alternative
    • Sulfonic acids; C10–C18-alkane, phenylesters (91082-17-6)
    • Tributyl O-acetylcitrate (77-90-7)
    • COMGHA (736150-63-3)
    • Oxydiethylene dibenzoate (120-55-8)
    • Bis(2-ethylhexyl) terephthalate (6422-86-2)
    • Oxydiethylene dibenzoate (120-55-8)
    • Diisononyl adipate (33703-08-1)
    • Di-isononyl-cyclohexane-1,2-dicarboxylate (166412-78-8)
    • Triacetin (102-76-1)
    • 1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate (6846-50-0)
    		Manufacture of rubber products Manufacture of plastics products, including compounding and conversion Plasticizer Pilot study — 28.10.2010 Denmark CMR
    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