{"id":"W2329549217","doi":"10.1021/ie201344k","title":"Solubility Prediction of Pharmaceutical and Chemical Compounds in Pure and Mixed Solvents Using Predictive Models","year":2011,"lang":"en","type":"article","venue":"Industrial & Engineering Chemistry Research","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":65,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Non-random two-liquid model; UNIFAC; Solubility; Solvent; Chemistry; Crystallization; Thermodynamics; Phase (matter); Activity coefficient; Organic chemistry; Phase equilibrium; Aqueous solution","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":[0.001139129,0.0001164408,0.0002267478,0.00005661426,0.00006021308,0.00002656633,0.0001195495,0.0002067723,0.00005438391],"category_scores_gemma":[0.0004596572,0.000121298,0.00002153687,0.0002111919,0.0003403948,0.00014601,0.0002539328,0.0004232645,2.090578e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001191421,"about_ca_system_score_gemma":0.00006885505,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007842292,"about_ca_topic_score_gemma":0.000001211796,"domain_scores_codex":[0.9986227,0.00005950742,0.0003157609,0.0003243673,0.000364099,0.0003135821],"domain_scores_gemma":[0.9994091,0.00014239,0.00003362756,0.0001487273,0.0001345248,0.0001316095],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001529985,0.0001002357,0.005120822,0.0001375065,0.00001182898,0.000002409936,0.0006040562,0.0006998414,0.9930628,0.00002036273,0.00001782979,0.00006931012],"study_design_scores_gemma":[0.0009509972,0.00003051366,0.001036773,0.00009851072,0.00001007077,0.000007529102,0.0002754167,0.1242392,0.87306,0.0001793696,0.00002325663,0.00008836409],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991044,0.0001033,0.0001683055,0.00001835532,0.00008142686,0.0002131783,0.00005960748,0.0000336703,0.0002176993],"genre_scores_gemma":[0.9997526,0.00002230621,0.00009803216,8.029309e-7,0.00008429589,0.00001550578,0.000006154925,0.00001012219,0.00001022311],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1235394,"threshold_uncertainty_score":0.4946387,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.2893930484836391,"score_gpt":0.3638278388229559,"score_spread":0.07443479033931688,"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."}}