{"id":"W178331730","doi":"10.1038/npre.2009.2922.1","title":"Extending the semi-empirical PM6 method for carbon oxyacid pKa prediction to sulfonic acids: Application towards congener-specific estimates for the environmentally and toxicologically relevant C1 through C8 perfluoroalkyl derivatives","year":2009,"lang":"en","type":"preprint","venue":"Nature Precedings","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"Okanagan College; University of Winnipeg","funders":"","keywords":"Alkyl; Sulfonic acid; Chemistry; Aryl; Halogen; Carbon fibers; Range (aeronautics); Carbon chain; Extension (predicate logic); Environmental chemistry; Organic chemistry; Materials science; Computer science","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","research_integrity"],"consensus_categories":[],"category_scores_codex":[0.001032019,0.0006832282,0.0006804423,0.00005405171,0.0005821961,0.0002775019,0.0009327463,0.001605238,0.00003249284],"category_scores_gemma":[0.0007261732,0.0004300197,0.0003230678,0.0001404312,0.0002709073,0.0001130068,0.0005853058,0.001769147,0.000001045672],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000381886,"about_ca_system_score_gemma":0.00008151232,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001197871,"about_ca_topic_score_gemma":0.000006111812,"domain_scores_codex":[0.9966429,0.00006671334,0.0006835678,0.001439941,0.0005303253,0.0006365076],"domain_scores_gemma":[0.9971278,0.001420899,0.0004545786,0.0007113403,0.0001317385,0.0001535948],"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":[0.0004402125,0.0001711408,0.0006466798,0.0004118189,0.0003031406,0.000001645407,0.00134422,0.0006438722,0.8834735,0.001124414,0.002779053,0.1086604],"study_design_scores_gemma":[0.001975532,0.0006243105,0.01274472,0.0008932851,0.0009531131,0.0001366687,0.0008583145,0.1123043,0.659144,0.02446707,0.1843244,0.001574316],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4782254,0.09007882,0.3945284,0.02398618,0.001183701,0.007802702,0.001379495,0.0008198429,0.001995383],"genre_scores_gemma":[0.8983433,0.007561936,0.08840145,0.000917752,0.001374243,0.00281193,0.0003046039,0.0001136051,0.0001711619],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4201179,"threshold_uncertainty_score":0.9998152,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02693206064524631,"score_gpt":0.3239692724346752,"score_spread":0.2970372117894288,"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."}}