{"id":"W4391247517","doi":"10.1016/j.emcon.2024.100301","title":"Novel insights into the dehalogenation mechanism and ecotoxicity assessment of 6:2 Cl-PFESA from density functional theory calculations","year":2024,"lang":"en","type":"article","venue":"Emerging contaminants","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Science Foundation of Shandong Province; National Natural Science Foundation of China","keywords":"Persulfate; Chemistry; Density functional theory; Protonation; Ecotoxicity; Halogenation; SN2 reaction; Computational chemistry; Medicinal chemistry; Organic chemistry; Catalysis; Ion","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":[0.0008013296,0.001430662,0.00117742,0.001302447,0.0008589743,0.000772881,0.001708524,0.002204249,0.00526667],"category_scores_gemma":[0.0006980281,0.0005256633,0.001566,0.0007312385,0.0006565746,0.0009339388,0.0007242993,0.0009276677,0.0006777039],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001016083,"about_ca_system_score_gemma":0.001528053,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006590455,"about_ca_topic_score_gemma":0.006954861,"domain_scores_codex":[0.9997123,0.00007972726,0.0000109214,0.00001621086,0.0000996109,0.00008117593],"domain_scores_gemma":[0.9996699,0.0001668462,0.00002182625,0.00002634601,0.00008850461,0.00002659883],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001578776,0.000259961,0.001384612,0.001097536,0.0001116646,0.00105921,0.0001947373,0.9058278,0.01208589,0.06177378,0.003552692,0.01249416],"study_design_scores_gemma":[0.00002316852,0.00003122075,0.0003903242,0.00004016653,0.00001725619,0.00002879118,0.00005285172,0.9914322,0.0005548467,0.006870649,0.0005438119,0.00001464595],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6351119,0.005861404,0.261381,0.002816301,0.0005004892,0.0005216369,0.003439656,0.0008141107,0.08955356],"genre_scores_gemma":[0.951441,0.003141951,0.03598756,0.0005073746,0.0001018456,0.0009013126,0.001942088,0.0001553994,0.005821466],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006590455,"threshold_uncertainty_score":0.01761878,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01877433200557208,"score_gpt":0.2904576406179519,"score_spread":0.2716833086123798,"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."}}