{"id":"W4412150182","doi":"10.1039/d5em00153f","title":"Physicochemical properties of tire-derived <i>para</i> -phenylenediamine quinones – a comparison of experimental and computational approaches","year":2025,"lang":"en","type":"article","venue":"Environmental Science Processes & Impacts","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria; Vancouver Island University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Mitacs; Canada Foundation for Innovation; Vancouver Island University; University of Victoria","keywords":"Quantitative structure–activity relationship; Chemistry; Partition coefficient; Computational chemistry; Environmental chemistry; Organic chemistry; Stereochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0004328456,0.0003279712,0.0003076897,0.000253875,0.0003542367,0.000484918,0.0008095159,0.0004108022,0.007338087],"category_scores_gemma":[0.0009155623,0.000169842,0.0005859034,0.0002769679,0.0003000497,0.000711064,0.0002874772,0.0007991079,0.001026722],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006072497,"about_ca_system_score_gemma":0.0006148501,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00385294,"about_ca_topic_score_gemma":0.004500381,"domain_scores_codex":[0.9998431,0.00002736444,0.00000702966,0.00002716402,0.00006891778,0.00002640436],"domain_scores_gemma":[0.999542,0.0002164217,0.00004187888,0.00006951457,0.0001170843,0.00001309671],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000574285,0.0005237983,0.008198432,0.002945904,0.0002058402,0.0005536594,0.0002653975,0.6967288,0.1905191,0.04198828,0.01153964,0.0459568],"study_design_scores_gemma":[0.0001427241,0.0004774837,0.005731149,0.0001009237,0.00006942389,0.0001654867,0.0002512987,0.8757527,0.1019907,0.006844464,0.00838594,0.00008768774],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8613659,0.003654034,0.05696698,0.001915204,0.000216313,0.0001302801,0.007676789,0.0007613638,0.06731314],"genre_scores_gemma":[0.9864289,0.001341149,0.007241317,0.0001456791,0.00001631166,0.00008625357,0.002403272,0.00006568764,0.002271438],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007338087,"threshold_uncertainty_score":0.02454829,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04229379970168152,"score_gpt":0.3018378445653819,"score_spread":0.2595440448637004,"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."}}