{"id":"W1976628794","doi":"10.1016/s0041-008x(03)00129-7","title":"Quantitative structure–property relationships for physiologically based pharmacokinetic modeling of volatile organic chemicals in rats","year":2003,"lang":"en","type":"article","venue":"Toxicology and Applied Pharmacology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":49,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Partition coefficient; Physiologically based pharmacokinetic modelling; Chemistry; Quantitative structure–activity relationship; Pharmacokinetics; Toluene; Structural isomer; Benzene; Computational chemistry; Environmental chemistry; Organic chemistry; Stereochemistry; Pharmacology","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":[0.0006080015,0.0003704258,0.0004083857,0.0003389256,0.0001725023,0.0004277346,0.0004228113,0.0004647678,0.0008308268],"category_scores_gemma":[0.001682242,0.000240508,0.000674285,0.0002700053,0.0001967142,0.0004666781,0.0001600649,0.0005712264,0.0001912151],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008334364,"about_ca_system_score_gemma":0.0006666289,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006011597,"about_ca_topic_score_gemma":0.003680788,"domain_scores_codex":[0.9998637,0.00005755477,0.000006576488,0.00002370386,0.00003324388,0.00001521829],"domain_scores_gemma":[0.9993386,0.0004806415,0.00009458171,0.00003112834,0.00004603965,0.000009017105],"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":[0.0001239341,0.00007316919,0.00107867,0.00003526696,0.00005428949,0.00002832648,0.00001569081,0.9782694,0.01091045,0.002566651,0.0001601073,0.006684097],"study_design_scores_gemma":[0.000007282228,0.00004502943,0.0006241846,0.00000126466,0.00001724257,0.0000127443,0.000002546856,0.9949514,0.003075101,0.001150973,0.0001063352,0.000005981623],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7945212,0.0006497112,0.2006579,0.0003613382,0.0000119638,0.00004855906,0.0007255816,0.0004053111,0.002618511],"genre_scores_gemma":[0.991589,0.0002000415,0.007103289,0.00002964119,0.000004188946,0.00004887802,0.0002343719,0.0000246657,0.0007660012],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006011597,"threshold_uncertainty_score":0.01195323,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06521030632899144,"score_gpt":0.3392500048275566,"score_spread":0.2740396984985652,"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."}}