{"id":"W1979152210","doi":"10.1080/1062936x.2010.548351","title":"QSARs for PBPK modelling of environmental contaminants","year":2011,"lang":"en","type":"article","venue":"SAR and QSAR in environmental research","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"Agence Nationale de Sécurité Sanitaire de l’Alimentation, de l’Environnement et du Travail","keywords":"Physiologically based pharmacokinetic modelling; Quantitative structure–activity relationship; Chemistry; Biochemical engineering; Toxicokinetics; Organic chemicals; Environmental chemistry; Pharmacokinetics; Organic chemistry; Bioinformatics; Stereochemistry; Engineering","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":[0.001444098,0.00136864,0.001466847,0.001005949,0.0004578566,0.001190256,0.00133162,0.001371984,0.004301503],"category_scores_gemma":[0.003132088,0.000737366,0.001531356,0.00149818,0.0005555339,0.001149947,0.0009515651,0.002023051,0.002294684],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00107963,"about_ca_system_score_gemma":0.0008212681,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0059145,"about_ca_topic_score_gemma":0.00442108,"domain_scores_codex":[0.9989454,0.0004815788,0.00008053111,0.0001170552,0.00032455,0.00005092609],"domain_scores_gemma":[0.9987479,0.0008804068,0.0001351258,0.00006198314,0.0001581623,0.0000164198],"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":[0.00002724415,0.00002950268,0.0003966657,0.0002264934,0.00009752719,0.00006917258,0.00003774069,0.9565976,0.003738126,0.02076276,0.0009814529,0.01703573],"study_design_scores_gemma":[0.000007269107,0.00002711594,0.0001215739,0.00001346507,0.00002614111,0.00002150652,0.000007538662,0.9855728,0.001192064,0.008081867,0.004917526,0.00001122315],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.008464129,0.002700731,0.9800628,0.0003024869,0.00006902247,0.0001814695,0.001142883,0.00131217,0.005764261],"genre_scores_gemma":[0.4009669,0.01275112,0.5636178,0.0005030191,0.0002942489,0.001915547,0.003412826,0.0007518863,0.01578663],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.0059145,"threshold_uncertainty_score":0.01438999,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08751602558070422,"score_gpt":0.2919308371711042,"score_spread":0.2044148115904,"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."}}