{"id":"W4410593262","doi":"10.1016/j.aca.2025.344215","title":"Development of a quantitative structure-response relationships to estimate concentrations of plasticizer metabolites in urine without reference standards using non-targeted analysis with liquid chromatography high-resolution mass spectrometry","year":2025,"lang":"en","type":"article","venue":"Analytica Chimica Acta","topic":"Effects and risks of endocrine disrupting chemicals","field":"Environmental Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto; University of Ottawa; Health Canada","funders":"","keywords":"Chemistry; Chromatography; Mass spectrometry; Urine; Plasticizer; Resolution (logic); Liquid chromatography–mass spectrometry; Quantitative analysis (chemistry); Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003971244,0.001511521,0.0009693533,0.001945681,0.0006463857,0.0009257465,0.001558187,0.001905822,0.0009081881],"category_scores_gemma":[0.005274082,0.0009106767,0.001506791,0.001023783,0.000700043,0.0009876357,0.0009051136,0.001119308,0.0007762985],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008265648,"about_ca_system_score_gemma":0.001943919,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002870443,"about_ca_topic_score_gemma":0.005070543,"domain_scores_codex":[0.9956792,0.001172759,0.0001839912,0.0009743005,0.001868742,0.0001211245],"domain_scores_gemma":[0.9976272,0.0009988589,0.0003928776,0.0002306401,0.0006772867,0.00007314097],"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":[0.001228052,0.001384875,0.03691405,0.0006042126,0.000915063,0.0001847222,0.0001703327,0.008373504,0.8381861,0.0009097069,0.0007837259,0.1103457],"study_design_scores_gemma":[0.0001392715,0.004114981,0.0520463,0.00005395212,0.0006425309,0.001381309,0.0001333638,0.1004213,0.8348767,0.001174617,0.004874243,0.000141488],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3604876,0.004629001,0.6238673,0.0005466876,0.0001874832,0.001783114,0.002498966,0.002556118,0.003443719],"genre_scores_gemma":[0.6223074,0.001849654,0.3675813,0.0009116465,0.00006281788,0.001623036,0.001744983,0.0001614798,0.003757697],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003971244,"threshold_uncertainty_score":0.02100223,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01351665623021685,"score_gpt":0.3397138361986785,"score_spread":0.3261971799684616,"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."}}