{"title":"One-Pot Synthesis of Acetals from Esters: Access to Naturally Occurring Fragrances.","authors":"Rebeka Ločmele,Anastasija Ture,Zigma̅rs Leitis,Gábor Szilvágyi,József Répási,Gints Smits","doi":"10.1021/acs.joc.5c01169","DOIUrl":"https://doi.org/10.1021/acs.joc.5c01169","url":null,"abstract":"A one-pot conversion of esters to the corresponding acetals has been developed by coupling catalytic hydrosilylation with the quenching of the reaction mixture with appropriate alcohols or thiols. This transformation is achieved with only 0.1 mol % of SBR12 catalyst, a stoichiometric amount of dimethylchlorosilane, and excess alcohol with yields up to 99%. The method features broad functional group tolerance and enables access to several naturally occurring acetals characterized by floral scents.","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"55 1","pages":""},"PeriodicalIF":4.354,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144701027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Predicting the Sorption Capacity of Perfluoroalkyl and Polyfluoroalkyl Substances in Soils: Meta-Analysis and Machine Learning Modeling.","authors":"Xingjia Fu,Jiachun Sun,Kun Tian,Yun Liu,Huichun Zhang","doi":"10.1021/acs.est.4c11313","DOIUrl":"https://doi.org/10.1021/acs.est.4c11313","url":null,"abstract":"Predicting the soil sorption capacity for perfluoroalkyl and polyfluoroalkyl substances (PFAS) is pivotal for environmental risk assessment. However, traditional experimental methods are inefficient, necessitating computational model development. We compiled a comprehensive data set including 44 PFAS and 405 soils from 35 literature reports, conducted a meta-analysis, and constructed robust machine learning models. Machine learning models using LightGBM with RDKit or PaDEL descriptors achieved R2 of 0.89, 0.88, and 0.72, RMSE of 0.28, 0.28, and 0.36, and MAE of 0.18, 0.19, and 0.28 for cross-validation, internal test set, and external test set, respectively. SHapley Additive exPlanation (SHAP) analysis identified PFAS properties as the primary influence on sorption, followed by environmental conditions and soil properties. We found that low SOC (<0.56%) minimally affects PFAS sorption. A pH of 6 is the boundary point where anionic PFAS are mainly attracted or repelled by electrostatic interaction, and higher pH may enhance the PFAS soil sorption through cation bridges. Although van der Waals forces and polar interactions enhance the sorption of PFAS with carbon chains ≥8, the introduction of polar structures containing oxygen, nitrogen, and sulfur into PFAS will lower hydrophobicity and sorption affinity. This study provides accurate predictive models, which are helpful for environmental decision-making.","PeriodicalId":36,"journal":{"name":"环境科学与技术","volume":"98 1","pages":""},"PeriodicalIF":9.028,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144701186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"","authors":"Angus Keto*, and , Elizabeth H. Krenske*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"90 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.3,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.joc.5c01229","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
José P. L. Roque, Cláudio M. Nunes*, Epole Ntungwe, Antonio Fernández-Ramos* and Rui Fausto,
{"title":"","authors":"José P. L. Roque, Cláudio M. Nunes*, Epole Ntungwe, Antonio Fernández-Ramos* and Rui Fausto, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":57,"journal":{"name":"Journal of Organic Chemistry","volume":"90 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.3,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.joc.5c01251","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
