{"id":"W2258466128","doi":"10.1016/j.envpol.2016.02.007","title":"Predictability of physicochemical properties of polychlorinated dibenzo-p-dioxins (PCDDs) based on single-molecular descriptor models","year":2016,"lang":"en","type":"review","venue":"Environmental Pollution","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":23,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; Ministry of Science, ICT and Future Planning; U.S. Environmental Protection Agency","keywords":"Quantitative structure–activity relationship; Chemistry; Partition coefficient; Polychlorinated dibenzofurans; Molecular descriptor; Bioaccumulation; Environmental chemistry; Vapor pressure; Polychlorinated Dibenzo-p-dioxins; Computational chemistry; Thermodynamics; 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":[0.0005276446,0.0007480505,0.001330828,0.0008681969,0.00008571998,0.0007108689,0.0008477847,0.0003702856,0.0007530624],"category_scores_gemma":[0.001633009,0.0002188084,0.001001454,0.001313412,0.000271248,0.0007045416,0.000400507,0.0005660742,0.0002506715],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003955556,"about_ca_system_score_gemma":0.0006046789,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001625533,"about_ca_topic_score_gemma":0.001253316,"domain_scores_codex":[0.9997715,0.00004015827,0.00002022665,0.00004734806,0.0001071396,0.00001353299],"domain_scores_gemma":[0.9992907,0.0004531007,0.00009775169,0.00003962409,0.0001050437,0.00001361794],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001706071,0.0001352569,0.004180028,0.008008171,0.0008268203,0.0001169708,0.00002362458,0.07464655,0.007571546,0.01011535,0.00583173,0.8883733],"study_design_scores_gemma":[0.00017584,0.001055049,0.02341605,0.003805767,0.003053257,0.001648642,0.0001309319,0.6009961,0.05118271,0.06420385,0.2500004,0.0003313169],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.03089193,0.9187506,0.044853,0.0006333468,0.0002931479,0.00003551407,0.0007826922,0.0002037348,0.003556128],"genre_scores_gemma":[0.1792359,0.8004124,0.01666931,0.0001975868,0.0003699174,0.00005127301,0.001436757,0.00004761064,0.001579191],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.001625533,"threshold_uncertainty_score":0.003232181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05245573959666096,"score_gpt":0.2688481546929626,"score_spread":0.2163924150963017,"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."}}