{"id":"W2921426422","doi":"10.3390/molecules24061040","title":"Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH)","year":2019,"lang":"en","type":"article","venue":"Molecules","topic":"Toxic Organic Pollutants Impact","field":"Environmental Science","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chrysene; Anthracene; Pyrene; Chemistry; Intramolecular force; Density functional theory; Computational chemistry; Reaction mechanism; Benzo(a)pyrene; Carcinogen; Polycyclic aromatic hydrocarbon; Molecule; Photochemistry; Stereochemistry; Organic chemistry; Catalysis","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001246395,0.0001168501,0.0001774706,0.00003450167,0.00003792605,0.00000637501,0.0003824595,0.00006106767,0.0002900087],"category_scores_gemma":[0.00004804112,0.00008845842,0.0000754194,0.000304406,0.00009245486,0.0001266525,0.0001608814,0.0000765248,0.0001456685],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001051042,"about_ca_system_score_gemma":0.00001984248,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002350843,"about_ca_topic_score_gemma":0.0001025792,"domain_scores_codex":[0.998878,0.00005994332,0.0002915376,0.0001438369,0.0004117021,0.0002149686],"domain_scores_gemma":[0.9991849,0.00002708425,0.0002267551,0.0005082034,3.76779e-7,0.0000526521],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00000477234,0.00004764816,0.001303674,0.000005669592,0.00001436177,2.975613e-7,0.0004449105,0.00001634701,0.9952788,0.00009766252,0.00002656403,0.00275925],"study_design_scores_gemma":[0.0002575487,0.00008442287,0.1389417,0.00003293011,0.00003263111,0.000008585278,0.00008851525,0.00175889,0.855028,0.003651963,0.00001388401,0.0001008398],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947034,0.00004611642,0.000465102,0.0001971999,0.00008505678,0.0002658104,0.00002823378,0.00001719567,0.004191857],"genre_scores_gemma":[0.9993649,0.000005859547,0.0003237645,0.000112926,0.000005754859,0.000002220105,0.000001180554,0.00001667597,0.0001667369],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1402508,"threshold_uncertainty_score":0.360723,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006900893697591459,"score_gpt":0.1915474885060794,"score_spread":0.184646594808488,"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."}}