Chemical safety assessment requires the inclusion of information on potential transformation products.Such information is often lacking for chemicals considered as alternatives making a comprehensive safety assessment...Chemical safety assessment requires the inclusion of information on potential transformation products.Such information is often lacking for chemicals considered as alternatives making a comprehensive safety assessment for chemical substitution challenging.To address this challenge a methodological framework for investigating the environmental transformation of alternative chemicals is presented.The developed methodology involves the combined use of in silico tools,biodegradation testing and suspect screening analysis for the prediction and identification of environmental transformation pathways and products.The proposed framework was applied on three emerging alternative plasticizers to phthalate esters(i.e.,DINCH,DEHA and ATBC)under which major first-,second-and third-step transformation products predicted in silico were also successfully identified experimentally.This allowed for a preliminary evaluation of the performance of in silico tools in terms of the predicted transformation pathways and their likelihood of occurrence.At the same time the fast chemical degradation method showed good potential in identifying the key transformation products.The proposed framework can be used to support safety assessments for chemical substitution.Further application of the developed methodology on different chemical groups along with proper optimization of the individual method components is recommended to showcase its efficacy over a larger application area.展开更多
Environmental pollution from synthetic chemical mixtures has significant adverse impacts on marine ecosystems.However,identifying the main constituents of chemical mixtures that pose ecological threats is challenging ...Environmental pollution from synthetic chemical mixtures has significant adverse impacts on marine ecosystems.However,identifying the main constituents of chemical mixtures that pose ecological threats is challenging due to the necessity of an integrated workflow for comprehensive identification and toxicological prioritization of pollutants.Here,an all-in-one mass spectrometric strategy integrating target,suspect,and nontarget analysis was used to investigate organic pollutants of concern in fishing port sediments,with 355 pollutants(32 from target analysis,118 from suspect screening and 205 from nontarget analysis)identified in 11 categories.The chemical classes of polycyclic aromatic hydrocarbons(PAHs),pesticides,and intermediates were the extensively detected chemical classes.The ecological risks of absolutely quantified pollutants(i.e.,16 parent PAHs,7 organophosphate esters(OPEs),10 pesticides and 4 benzotriazole ultraviolet absorbers)were assessed using toxicity-weighted concentration ranking,with o,p’-DDT being the major contributor.Under the toxicological priority index(ToxPi)framework,an extended ranking of all identified pollutants was achieved by combining instrument response and detection frequency,with a priority control list of 15 pollutants obtained,of which benzo[ghi]perylene(BghiP)and p,p’-DDE had the highest risk priority.Due to frequent detection rates and significant environmental risks,routine monitoring of petroleum pollutants is considered essential.This study presents a general workflow that includes comprehensive identification and prioritization of pollutants,facilitating chemical management and ecological risk assessment.展开更多
基金supported by the‘Safe and Efficient Chemistry by Design(SafeChem)’project funded by the Swedish Foundation for Strategic Environmental Research,MISTRA(grant no.DIA 2018/11).
文摘Chemical safety assessment requires the inclusion of information on potential transformation products.Such information is often lacking for chemicals considered as alternatives making a comprehensive safety assessment for chemical substitution challenging.To address this challenge a methodological framework for investigating the environmental transformation of alternative chemicals is presented.The developed methodology involves the combined use of in silico tools,biodegradation testing and suspect screening analysis for the prediction and identification of environmental transformation pathways and products.The proposed framework was applied on three emerging alternative plasticizers to phthalate esters(i.e.,DINCH,DEHA and ATBC)under which major first-,second-and third-step transformation products predicted in silico were also successfully identified experimentally.This allowed for a preliminary evaluation of the performance of in silico tools in terms of the predicted transformation pathways and their likelihood of occurrence.At the same time the fast chemical degradation method showed good potential in identifying the key transformation products.The proposed framework can be used to support safety assessments for chemical substitution.Further application of the developed methodology on different chemical groups along with proper optimization of the individual method components is recommended to showcase its efficacy over a larger application area.
基金supported by the National Key Research and Development Program(2022YFC3105500)the National Natural Science Foundation of China(42206159)the Dalian Young Star of Science and Technology Project(2022RQ052).
文摘Environmental pollution from synthetic chemical mixtures has significant adverse impacts on marine ecosystems.However,identifying the main constituents of chemical mixtures that pose ecological threats is challenging due to the necessity of an integrated workflow for comprehensive identification and toxicological prioritization of pollutants.Here,an all-in-one mass spectrometric strategy integrating target,suspect,and nontarget analysis was used to investigate organic pollutants of concern in fishing port sediments,with 355 pollutants(32 from target analysis,118 from suspect screening and 205 from nontarget analysis)identified in 11 categories.The chemical classes of polycyclic aromatic hydrocarbons(PAHs),pesticides,and intermediates were the extensively detected chemical classes.The ecological risks of absolutely quantified pollutants(i.e.,16 parent PAHs,7 organophosphate esters(OPEs),10 pesticides and 4 benzotriazole ultraviolet absorbers)were assessed using toxicity-weighted concentration ranking,with o,p’-DDT being the major contributor.Under the toxicological priority index(ToxPi)framework,an extended ranking of all identified pollutants was achieved by combining instrument response and detection frequency,with a priority control list of 15 pollutants obtained,of which benzo[ghi]perylene(BghiP)and p,p’-DDE had the highest risk priority.Due to frequent detection rates and significant environmental risks,routine monitoring of petroleum pollutants is considered essential.This study presents a general workflow that includes comprehensive identification and prioritization of pollutants,facilitating chemical management and ecological risk assessment.
