RDKit-checked PPCP, antibiotic, PFAS, biocide, hormone, plastic-additive, water, and process-marker molecules
Docker-Generated Micropollutant Fate
Micropollutant Fate Lab
A 3D contaminant-fate workspace for checking whether sewage-sludge HTL and upgrading are destroying, transforming, partitioning, or carrying through pharmaceuticals, antimicrobials, PFAS, plastic additives, pathogens, and unknown products.
contaminant gates ranked across destruction proof, partition risk, biological safety, product carryover, and release value
top current route because targeted chemistry remains the first proof step before broader unknown screening
selected chemistry, PFAS, HRMS, hydrochar, biocrude, and biological gates for the next validation package
targeted chemistry
Targeted PPCP and antibiotic fate assay
Measure priority pharmaceuticals, antimicrobials, biocides, hormones, pesticides, and plastic additives across feed, oil, water, char, and gas.
EPA 1694-style LC-MS/MS panel in feed, aqueous, oil, hydrochar, gas condensate, and blanks with surrogate recovery.
- Bio risk
- 78
- Product risk
- 74
- Readiness
- 82
- Markers
- 7
Pyomo-formulated contaminant fate selector with deterministic enumeration across targeted chemistry, non-target HRMS, PFAS, biological safety, residual, and product constraints. Current package covers 6 contaminant categories and 16 molecular markers.
Molecules tied to this gate
Carbamazepine; Diclofenac; Ibuprofen; Sulfamethoxazole; Ciprofloxacin; Triclosan; DEET
The marker panel mixes PPCPs, antibiotics, biocides, hormones, plastic additives, PFAS, and process-water indicators so the project does not treat one clean assay as total contaminant proof.
- Top marker
- PFOS
- Experiments
- Target LC-MS/MS contaminant fate panel
The selected package requires targeted LC-MS/MS, non-target HRMS, PFAS/TOP/total fluorine, hydrochar leaching, biocrude carryover, and biological safety checks to pass together.
Antibiotic resistance genes and pathogens are treated as their own gate because chemical target destruction does not prove biological inactivation or residual safety.
Non-target HRMS stays in the first package because HTL can transform contaminants into molecules that are not on a preselected target list.
PFOS, PFOA, ciprofloxacin, sulfamethoxazole, triclosan, carbamazepine, DEHP, bisphenol A, and benzalkonium markers keep the contaminant risk visible across oil, water, hydrochar, gas condensate, and product cuts.
Current contaminant decision
A clean oil-yield result is not a clean contaminant result
HTL can convert wet sewage sludge into oil-like biocrude, but the fuel plan is not contaminant-ready until targeted PPCPs and antibiotics, PFAS and total fluorine, non-target transformation products, pathogen and ARG inactivation, hydrochar leachate, aqueous polishing, and biocrude or upgraded-product carryover are measured together across the same material balance.
6 contaminant categories are covered by the selected Docker-generated gate package.
Targeted PPCP and antibiotic fate assay leads because EPA-style target panels are a practical first release screen.
PFAS, plasticizers, biocides, surfactants, and fluorinated pharmaceuticals keep the oil-side carryover gate strict.
Antibiotics, biocides, pathogens, and resistance genes remain biological safety gates, not inferred chemistry outcomes.
Selected contaminant gate package
Six gates that must pass before sewage-derived oil can be framed as contaminant-safe
Targeted PPCP and antibiotic fate assay
Score 94.1; destruction 92; partition risk 84; product risk reduction 74; bio risk reduction 78. Proof required: EPA 1694-style LC-MS/MS panel in feed, aqueous, oil, hydrochar, gas condensate, and blanks with surrogate recovery.
PFAS and total fluorine contaminant gate
Score 92.8; destruction 62; partition risk 100; product risk reduction 98; bio risk reduction 76. Proof required: EPA 1633/1633A, TOP assay, suspect PFAS, total organic fluorine, feed/product/water/char/gas partitioning, and source-control hold rule.
Non-target HRMS transformation screen
Score 89.9; destruction 74; partition risk 92; product risk reduction 88; bio risk reduction 84. Proof required: LC-HRMS/GCxGC suspect and non-target workflow with molecular networking, mass-defect filters, and product/water/char feature tracking.
Hydrochar leaching and ecotoxicity gate
Score 88.8; destruction 72; partition risk 98; product risk reduction 54; bio risk reduction 82. Proof required: hydrochar extraction, pH leaching, total fluorine, targeted PPCP/biocide/PFAS, Microtox or algae screen, and disposal/reuse boundary.
Biocrude contaminant carryover assay
Score 88.4; destruction 70; partition risk 96; product risk reduction 96; bio risk reduction 52. Proof required: oil LC-MS/MS, GCxGC, SimDist cuts, hydrotreating pre/post assay, and fuel-product carryover screen.
ARG and pathogen inactivation gate
Score 85.4; destruction 82; partition risk 64; product risk reduction 44; bio risk reduction 100. Proof required: fecal coliform/pathogen indicators, qPCR for ARG targets, viable-cell checks where appropriate, feed/hydrochar/aqueous/product sampling.
Micropollutant route ledger
Every route is scored against destruction evidence, phase partitioning, biological safety, and product release
Targeted PPCP and antibiotic fate assay
- Score
- 94.1
- Destruct.
- 92
- Partition
- 84
- Product
- 74
PFAS and total fluorine contaminant gate
- Score
- 92.8
- Destruct.
- 62
- Partition
- 100
- Product
- 98
Non-target HRMS transformation screen
- Score
- 89.9
- Destruct.
- 74
- Partition
- 92
- Product
- 88
Hydrochar leaching and ecotoxicity gate
- Score
- 88.8
- Destruct.
- 72
- Partition
- 98
- Product
- 54
Biocrude contaminant carryover assay
- Score
- 88.4
- Destruct.
- 70
- Partition
- 96
- Product
- 96
Microplastic and additive source-control gate
- Score
- 87.7
- Destruct.
- 66
- Partition
- 92
- Product
- 84
Hydrotreating contaminant release gate
- Score
- 87.2
- Destruct.
- 72
- Partition
- 94
- Product
- 100
ARG and pathogen inactivation gate
- Score
- 85.4
- Destruct.
- 82
- Partition
- 64
- Product
- 44
Aqueous hazardous-pollutant polishing gate
- Score
- 82.3
- Destruct.
- 78
- Partition
- 72
- Product
- 48
Hormone and endocrine-activity gate
- Score
- 82.3
- Destruct.
- 70
- Partition
- 76
- Product
- 62
Category ledger
The best package links target chemistry, unknown products, biological safety, and product release
- Routes
- 1
- Score
- 94.1
- Partition
- 84
- Bio
- 78
- Routes
- 1
- Score
- 92.8
- Partition
- 100
- Bio
- 76
- Routes
- 1
- Score
- 89.9
- Partition
- 92
- Bio
- 84
- Routes
- 1
- Score
- 88.8
- Partition
- 98
- Bio
- 82
- Routes
- 1
- Score
- 88.4
- Partition
- 96
- Bio
- 52
- Routes
- 1
- Score
- 87.7
- Partition
- 92
- Bio
- 70
- Routes
- 1
- Score
- 87.2
- Partition
- 94
- Bio
- 44
- Routes
- 1
- Score
- 85.4
- Partition
- 64
- Bio
- 100
- Routes
- 1
- Score
- 82.3
- Partition
- 72
- Bio
- 96
- Routes
- 1
- Score
- 82.3
- Partition
- 76
- Bio
- 92
Selected experiment package
The next proof package measures target analytes, unknown transformations, fluorine, oil carryover, hydrochar, and biohazards
PFAS, TOP, and total organic fluorine closure
EPA 1633/1633A, TOP assay, suspect PFAS, total organic fluorine, oil/water/char/gas partitioning
Separates general micropollutant destruction from fluorine closure.
Target LC-MS/MS contaminant fate panel
EPA 1694-style PPCP/antibiotic/biocide panel across feed, oil, aqueous, hydrochar, gas condensate, blanks, and spikes
Defines whether HTL destroys target micropollutants or moves them into a different release stream.
Suspect and non-target HRMS transformation run
LC-HRMS plus GCxGC feature tracking, mass-defect filters, suspect libraries, and pre/post HTL comparison
Finds transformation products that a target list would miss.
Biocrude and upgraded-product carryover assay
oil LC-MS/MS, GCxGC, SimDist cuts, hydrotreating pre/post target panel, offgas/water/spent-catalyst checks
Stops product claims if contaminants survive into oil, finished fuel cuts, offgas, or catalyst residues.
Hydrochar leachate and ecotoxicity test
pH leach, solvent extract, PPCP/PFAS/biocide panel, Microtox or algae screen, and reuse/disposal boundary
Determines whether hydrochar can leave the facility as resource recovery or only as controlled residual.
Pathogen and ARG inactivation test
fecal indicators, pathogen screen, qPCR ARG markers, and aqueous/hydrochar/product sampling around HTL severity
Prevents chemical-only claims from implying biological safety.
Molecular marker ledger
Molecules that keep pharmaceuticals, PFAS, plastics, water-side burden, and biohazards visible
PFOS C8HF17O3S
- Priority
- 87.6
- Feed
- 100
- Oil
- 82
- Bio
- 42
PFOA C8HF15O2
- Priority
- 84.7
- Feed
- 98
- Oil
- 78
- Bio
- 38
Triclosan C12H7Cl3O2
- Priority
- 79.5
- Feed
- 84
- Oil
- 76
- Bio
- 82
Ciprofloxacin C17H18FN3O3
- Priority
- 79.2
- Feed
- 86
- Oil
- 42
- Bio
- 96
Benzalkonium C12 chloride C21H38ClN
- Priority
- 74.1
- Feed
- 78
- Oil
- 62
- Bio
- 86
Bisphenol A C15H16O2
- Priority
- 71.9
- Feed
- 76
- Oil
- 72
- Bio
- 72
Sulfamethoxazole C10H11N3O3S
- Priority
- 71.3
- Feed
- 78
- Oil
- 28
- Bio
- 92
Fluoxetine C17H18F3NO
- Priority
- 70.5
- Feed
- 70
- Oil
- 72
- Bio
- 62
Diclofenac C14H11Cl2NO2
- Priority
- 70.1
- Feed
- 74
- Oil
- 48
- Bio
- 66
4-n-Nonylphenol C15H24O
- Priority
- 69.4
- Feed
- 70
- Oil
- 78
- Bio
- 70
DEHP C24H38O4
- Priority
- 67.4
- Feed
- 74
- Oil
- 82
- Bio
- 62
Carbamazepine C15H12N2O
- Priority
- 66.4
- Feed
- 72
- Oil
- 48
- Bio
- 58
Phenol C6H6O
- Priority
- 65.7
- Feed
- 58
- Oil
- 52
- Bio
- 82
p-Cresol C7H8O
- Priority
- 64.7
- Feed
- 56
- Oil
- 48
- Bio
- 84
17beta-Estradiol C18H24O2
- Priority
- 62.4
- Feed
- 62
- Oil
- 46
- Bio
- 76
Atrazine C8H14ClN5
- Priority
- 59.9
- Feed
- 58
- Oil
- 42
- Bio
- 46
Ibuprofen C13H18O2
- Priority
- 55.6
- Feed
- 64
- Oil
- 34
- Bio
- 48
DEET C12H17NO
- Priority
- 51.7
- Feed
- 54
- Oil
- 38
- Bio
- 36
Styrene C8H8
- Priority
- 50.8
- Feed
- 58
- Oil
- 68
- Bio
- 42
Water H2O
- Priority
- 50.3
- Feed
- 42
- Oil
- 8
- Bio
- 74
Acetaminophen C8H9NO2
- Priority
- 48.7
- Feed
- 54
- Oil
- 24
- Bio
- 36
Glyphosate C3H8NO5P
- Priority
- 48.1
- Feed
- 52
- Oil
- 10
- Bio
- 44
Caffeine C8H10N4O2
- Priority
- 47.6
- Feed
- 46
- Oil
- 20
- Bio
- 28
Highest marker priorities
PFOS, PFOA, antibiotics, biocides, plastic additives, and quaternary surfactants lead the first contaminant watch list
PFOS
persistent fluorinated contaminant that can invalidate source-control, product, and residual claims. Aqueous risk 70; biocrude risk 82; char risk 94; source IDs mp-biosolids-pfas-2025; mp-epa-1633-2026; mp-itrc-pfas-2026.
PFOA
PFAS acid marker for total fluorine, precursor, and residual-route closure. Aqueous risk 74; biocrude risk 78; char risk 88; source IDs mp-biosolids-pfas-2025; mp-epa-1633-2026; mp-itrc-pfas-2026.
Triclosan
chlorinated biocide that can partition to hydrophobic phases and form transformation concerns. Aqueous risk 46; biocrude risk 76; char risk 76; source IDs mp-pilot-fate-2020; mp-epa-1694-2026; mp-aerobic-hazardous-2025.
Ciprofloxacin
strongly sorbing antibiotic and resistance-selection marker for sludge and hydrochar release. Aqueous risk 62; biocrude risk 42; char risk 82; source IDs mp-antibiotics-2024; mp-epa-1694-2026; mp-current-understanding-2024.
Benzalkonium C12 chloride
quaternary ammonium biocide marker for solids sorption, char fate, and ARG pressure. Aqueous risk 42; biocrude risk 62; char risk 84; source IDs mp-pilot-fate-2020; mp-epa-1694-2026.
Bisphenol A
plastic and endocrine-active marker for co-contaminant release from biosolids and microplastics. Aqueous risk 50; biocrude risk 72; char risk 70; source IDs mp-circular-review-2025; mp-epa-1694-2026; mp-biosolids-pfas-2025.
Sulfamethoxazole
sulfonamide antibiotic for targeted fate and ARG-selection screening. Aqueous risk 78; biocrude risk 28; char risk 48; source IDs mp-antibiotics-2024; mp-epa-1694-2026; mp-arg-review-2023.
Fluoxetine
hydrophobic fluorinated pharmaceutical marker for oil/char carryover and non-target HRMS. Aqueous risk 54; biocrude risk 72; char risk 64; source IDs mp-pilot-fate-2020; mp-epa-1694-2026.
Full experiment ledger
Unselected checks define follow-on work after the first contaminant package
PFAS, TOP, and total organic fluorine closure
Urgency 103.9; route score 90.8. Separates general micropollutant destruction from fluorine closure.
Target LC-MS/MS contaminant fate panel
Urgency 101.6; route score 88.2. Defines whether HTL destroys target micropollutants or moves them into a different release stream.
Suspect and non-target HRMS transformation run
Urgency 100.6; route score 88.6. Finds transformation products that a target list would miss.
Biocrude and upgraded-product carryover assay
Urgency 99.2; route score 87.8. Stops product claims if contaminants survive into oil, finished fuel cuts, offgas, or catalyst residues.
Hydrochar leachate and ecotoxicity test
Urgency 98.6; route score 88.8. Determines whether hydrochar can leave the facility as resource recovery or only as controlled residual.
Pathogen and ARG inactivation test
Urgency 98.1; route score 85.4. Prevents chemical-only claims from implying biological safety.
Microplastic and additive source-control screen
Urgency 86.8; route score 87.7. Separates source-control issues from reactor chemistry before oil-yield optimization.
Aqueous hazardous-pollutant polishing test
Urgency 86.5; route score 82.3. Shows whether process water is treatable before WRRF recycle or AD integration.
mp-pilot-fate-2020
Pilot-scale sludge HTL energy considerations and micropollutant fate
Pilot-scale Water Research source analyzing pharmaceuticals, antibiotics, biocides, pesticides, process water, solids, and energy outcomes.
Open sourcemp-circular-review-2025
Sewage-sludge HTL circular bioeconomy review focused on microplastics and pharmaceuticals
Review source covering sludge HTL, microplastics, pharmaceuticals, bio-oil production, transformation pathways, and future upgrading needs.
Open sourcemp-aerobic-hazardous-2025
Aerobic biological treatment of sewage-sludge HTL process water and hazardous pollutants
Water Research source for nitrification inhibition and hazardous pollutant removal from HTL process water.
Open sourcemp-current-understanding-2024
Current understanding on contaminant fate during hydrothermal treatment of sewage sludge
Contaminant-fate review covering hydrothermal carbonization, liquefaction, gasification, pathogens, ARGs, metals, organics, and PFAS uncertainty.
Open sourcemp-antibiotics-2024
Solid-liquid redistribution and degradation of antibiotics during hydrothermal sludge treatment
Water Research antibiotic source for biopolymer-antibiotic interactions, degradation, and residual ARG-selection concerns.
Open sourcemp-epa-1694-2026
EPA Method 1694 PPCPs in water, soil, sediment, and biosolids
EPA method source for pharmaceuticals and personal-care products in WWTP matrices, including biosolids.
Open sourcemp-epa-cec-methods-2026
EPA analytical methods for contaminants of emerging concern
EPA source covering Method 1694 for PPCPs and Method 1698 for steroids and hormones in wastewater and sewage sludge.
Open sourcemp-epa-1633-2026
EPA CWA analytical methods for PFAS
EPA source for Method 1633A PFAS analysis in aqueous, solid, biosolids, tissue, wastewater, and related matrices.
Open sourcemp-epa-microbiology-2025
EPA microbiological methods for wastewater and sewage sludge
EPA source for microbiological indicator methods relevant to sewage sludge/biosolids safety checks.
Open sourcemp-arg-review-2023
Performance of sewage-sludge treatment for antibiotic resistance gene removal
ARG review source supporting direct resistance-gene checks instead of inferring biological safety from chemistry alone.
Open sourcemp-biosolids-pfas-2025
Municipal biosolids PFAS treatment literature review
PFAS/biosolids source noting PFAS, micro/nanoplastics, ARGs, and contaminant concerns for biosolids management.
Open sourcemp-itrc-pfas-2026
ITRC PFAS technical and regulatory guidance update
PFAS guidance source for biosolids, co-sources, microplastics, and treatment/regulatory context.
Open sourcemp-ht-pfas-metals-2025
Catalytic and co-hydrothermal treatment of sewage sludge: hydrochar, metals, and PFAS fate
Hydrothermal-treatment source for hydrochar properties and fate of heavy metals and PFAS.
Open sourcemp-aqueous-review-2026
Recent advances on treatment and valorization of HTL aqueous phase
2026 process-intensification review covering HTL aqueous-phase organics, salts, metals, treatment, oxidation, adsorption, extraction, membranes, and electrochemistry.
Open sourcemp-pnnl-monetization-2024
Aqueous-phase product treatment and monetization options for wet-waste HTL
PNNL source for aqueous treatment burden, COD, nitrogen, fuel gas/fertilizer byproducts, and monetization options.
Open sourcemp-pnnl-aqueous-2017
Quantitative characterization of HTL aqueous byproducts from municipal wastes
PNNL source for HTL aqueous organic and inorganic composition and the need to track water-side carbon/nitrogen.
Open sourcemp-rti-hydrotreating-2022
Hydrotreatment of solvent-extracted municipal sewage-sludge HTL biocrude
Hydrotreating source for sludge-biocrude product release, chloride/corrosion, catalyst, and quality testing.
Open sourcemp-water-research-review-2026
Municipal sludge HTL biocrude production and fuel-quality upgrading
Recent sludge HTL review source covering fuel-quality upgrading, byproduct use, and industrialization barriers.
Open sourcemp-advanced-characterization-2022
Advanced characterization of HTL biocrude and aqueous products
Advanced-characterization source supporting HRMS/GCxGC-style release packages for sewage-derived biocrude.
Open sourcemp-sfc-hrms-2025
SFC-HRMS characterization of sewage-sludge biocrude polar contaminants
Molecular-forensics source for polar nitrogen/oxygen/sulfur features relevant to non-target contaminant screening.
Open sourcethe fuel plan is not contaminant-ready until targeted PPCP/antibiotic/PFAS assays, non-target HRMS, pathogen/ARG checks, aqueous treatment, hydrochar leaching, and product carryover tests pass together. Modeling basis: targeted and non-target contaminant fate for one sewage-sludge HTL bench-to-pilot campaign. Selected package: Targeted PPCP and antibiotic fate assay; PFAS and total fluorine contaminant gate; Non-target HRMS transformation screen; Hydrochar leaching and ecotoxicity gate; Biocrude contaminant carryover assay; ARG and pathogen inactivation gate.