{"id":"W4390753443","doi":"10.1016/j.jhazmat.2024.133483","title":"Photochemical fate of quaternary ammonium compounds (QACs) and degradation pathways prediction through computational analysis","year":2024,"lang":"en","type":"article","venue":"Journal of Hazardous Materials","topic":"Environmental Chemistry and Analysis","field":"Environmental Science","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Research Foundation; European Commission","keywords":"Photodegradation; Chlorine; Degradation (telecommunications); Ammonium; Human health; Chemistry; Environmental chemistry; Organic chemistry; Catalysis; Computer science; Photocatalysis; Environmental health; Medicine","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003011971,0.001254201,0.002833145,0.004050571,0.0006159331,0.001609083,0.001513895,0.001335782,0.004054504],"category_scores_gemma":[0.005966137,0.0005726598,0.01115949,0.002825477,0.000218,0.0009010865,0.0008083539,0.001033221,0.0003902492],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001545248,"about_ca_system_score_gemma":0.00499308,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02119966,"about_ca_topic_score_gemma":0.01915616,"domain_scores_codex":[0.9991058,0.000390376,0.0001257841,0.0001580962,0.0001411628,0.0000788926],"domain_scores_gemma":[0.9962632,0.003014828,0.0002866911,0.0000873281,0.0003070972,0.00004075784],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001236591,0.0005024794,0.02946271,0.153014,0.02821724,0.001397942,0.0003993185,0.6710345,0.005605302,0.01541389,0.007634883,0.08608105],"study_design_scores_gemma":[0.0008217414,0.001495069,0.01354521,0.01052952,0.06229344,0.0006171169,0.0005814271,0.8306988,0.005482698,0.02300103,0.05067602,0.000257841],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"review","genre_gemma":"empirical","genre_scores_codex":[0.3311925,0.4680094,0.1134108,0.005526337,0.0006170318,0.002391493,0.05943293,0.001647315,0.0177723],"genre_scores_gemma":[0.7973939,0.1102631,0.06614462,0.001145238,0.0001487046,0.003112407,0.01835418,0.0001751572,0.003262808],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.02119966,"threshold_uncertainty_score":0.04215258,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01047815727895827,"score_gpt":0.2270391362324365,"score_spread":0.2165609789534783,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}