{"id":"W1976024474","doi":"10.3389/fmars.2014.00031","title":"A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles","year":2014,"lang":"en","type":"article","venue":"Frontiers in Marine Science","topic":"Toxic Organic Pollutants Impact","field":"Environmental Science","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"National Research Council Canada; Canadian Light Source; Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research; Western Economic Diversification Canada; Chinese Academy of Sciences; State Key Laboratory in Marine Pollution; Canada Research Chairs; Nanjing University; State Administration of Foreign Experts Affairs; University of Saskatchewan; City University of Hong Kong","keywords":"Bioavailability; HOMO/LUMO; Chemistry; Quantitative structure–activity relationship; In silico; Toxicity; Potency; Environmental chemistry; Computational chemistry; Stereochemistry; Organic chemistry; Pharmacology; Molecule; Biology; Biochemistry; In vitro","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":[0.0004175595,0.0007367349,0.0008707473,0.0005166386,0.0006753091,0.0005872398,0.001153291,0.001427069,0.002173398],"category_scores_gemma":[0.0007152768,0.0002882328,0.001127342,0.0005388103,0.0004743141,0.0008686172,0.0003998673,0.0009328275,0.0005867229],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006021871,"about_ca_system_score_gemma":0.001174404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005937465,"about_ca_topic_score_gemma":0.003948121,"domain_scores_codex":[0.9998541,0.00003959607,0.000005365628,0.00002165398,0.00006118172,0.00001814869],"domain_scores_gemma":[0.9997571,0.000135734,0.00001374609,0.00002256586,0.00005662045,0.00001430919],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0000131604,0.00004300941,0.0002192609,0.00008519917,0.00002345401,0.00007121279,0.00002254649,0.9703106,0.002330291,0.02233285,0.0006651414,0.003883282],"study_design_scores_gemma":[0.000007823954,0.00001842566,0.00008913563,0.000006042597,0.000008629174,0.000021281,0.000004922263,0.9890224,0.0003026604,0.009789214,0.0007236382,0.000005911956],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08581445,0.001231081,0.8631979,0.001189194,0.0002360789,0.0002106458,0.001416851,0.0005282197,0.04617553],"genre_scores_gemma":[0.8321272,0.002041408,0.1389278,0.0007845505,0.0001856524,0.001338935,0.001304296,0.0002587786,0.02303123],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005937465,"threshold_uncertainty_score":0.01180577,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01323937014798068,"score_gpt":0.2284027265348542,"score_spread":0.2151633563868735,"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."}}