{"id":"W4386989097","doi":"10.1016/j.chemosphere.2023.140195","title":"COSMO-RS solute partition ratios for solvent mixtures of unknown composition: Henry's law constants as descriptors for mixture sigma profiles","year":2023,"lang":"en","type":"article","venue":"Chemosphere","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"Trent University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Solvent; Chemistry; Mean squared error; Partition coefficient; Molecule; Partition (number theory); Henry's law; Mole fraction; Analytical Chemistry (journal); Solvent effects; Thermodynamics; Organic chemistry; Physical chemistry; Mathematics; Aqueous solution; Statistics; Combinatorics","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":[0.0005265693,0.0002277698,0.0003263679,0.0000311904,0.0002837815,0.0001695339,0.0004952154,0.0001276452,0.00002941979],"category_scores_gemma":[0.0001747601,0.0002253732,0.0002186757,0.0004417092,0.000196521,0.0004170972,0.00014648,0.00009869095,0.00001334965],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008541643,"about_ca_system_score_gemma":0.0002149022,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001560759,"about_ca_topic_score_gemma":0.00001033623,"domain_scores_codex":[0.998241,0.0001102316,0.0004314971,0.0005010401,0.0003515709,0.0003646631],"domain_scores_gemma":[0.9979455,0.0008594161,0.0002268582,0.0003748098,0.000489319,0.0001040747],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003128958,0.0003752752,0.0001937029,0.0008478891,0.0002195193,0.00001029065,0.00126561,0.02977088,0.06341795,0.7929012,0.09489127,0.01579355],"study_design_scores_gemma":[0.001872964,0.0003200465,0.0003324788,0.0002114295,0.00005237191,0.000008767018,0.0001553572,0.2326032,0.5136856,0.2317713,0.01850243,0.0004840775],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.08040193,0.0003399553,0.9133049,0.001522462,0.001216948,0.001762261,0.00018578,0.0003138919,0.0009519173],"genre_scores_gemma":[0.7431644,0.00001229,0.2545077,0.0006825047,0.000271132,0.0005784008,0.0003709942,0.00003803326,0.0003745754],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.6627624,"threshold_uncertainty_score":0.9190452,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03112250683526878,"score_gpt":0.3094079134705606,"score_spread":0.2782854066352918,"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."}}