{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007441613,0.0001567639,0.0002687163,0.00007740076,0.00009921358,0.00001846462,0.0005339411,0.00006480033,0.0001173531],"category_scores_gemma":[0.001229568,0.0001388404,0.00003503351,0.0005419009,0.001780582,0.0001596723,0.000521727,0.000109318,0.000003844602],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003438945,"about_ca_system_score_gemma":0.00005139909,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009818579,"about_ca_topic_score_gemma":0.00001439046,"domain_scores_codex":[0.9983389,0.00002250243,0.0002768746,0.0005638591,0.0003976348,0.0004002751],"domain_scores_gemma":[0.9991293,0.0001397413,0.00010448,0.0004474976,0.000007722916,0.0001712591],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001333056,0.0002291832,0.3046585,0.00004027738,0.000002921051,3.339713e-7,0.0002323871,0.003093102,0.6720311,0.00002530372,0.0002473699,0.0193062],"study_design_scores_gemma":[0.0005093966,0.00007736174,0.1201067,0.0000119057,0.000004144362,9.348494e-7,0.00001522326,0.656897,0.2208688,0.001239583,0.0001198231,0.000149167],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9774146,0.000002214204,0.02082642,0.0002731332,0.00008765359,0.0003294117,0.00002458199,0.00002231942,0.001019672],"genre_scores_gemma":[0.8848509,0.000001868944,0.1149194,0.0001653037,0.000008457482,0.000006100536,5.480547e-7,0.000009182316,0.0000382393],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.6538039,"threshold_uncertainty_score":0.6560627,"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."}}