A predictive toolset for the identification of degradation pattern and toxic hazard estimation of multimeric hazardous compounds persists in water bodies

Abstract

An array of industrial processing units generates many multimeric hazardous compounds, such as complex technical lignin and its toxic derivatives, thereby persist in expelled water bodies. The inclusion of some group of motifs in the complex technical lignin structure helps it resist degrade biologically, most often even recalcitrant. Relatively small concentrations of lignin are harmful to aquatic organisms and can trigger environmental hazards. Sadly, the entire biotransformation pathway and insightful information about these toxic derivatives are incomplete and missing in the literature. This is mainly because the current conventional treatments often fail to identify all transformed compounds and their environmental fate. Thus, a robust toolset is much needed to cover this literature gap. Inadequate performance of conventional remediation processes and biological degradation patterns can be maximally optimized with the aid of predictive toolset methods that could offer better degradability and complete transformed compound information. A predictive toolset-assisted biodegradation pattern determination is a multifaceted and reliable analytical technique that can help to overcome existing shortcomings by providing an entire transformation pathway. Considering the above critiques, this work reports on the degradation pattern, and toxicological endpoints of five hazardous compounds, i.e., 2-chlorosyringaldehyde, 5-chlorovanillin, catechol, guaiacyl 4-O-5 guaiacyl, and syringyl β-O-4 syringyl β-O-4 sinapyl alcohol, that persists in water matrices. The predictive transformation pattern was revealed notably less complex end-products of catechol as; succinate, and 2-Oxo-4-pentenoate. The gastrointestinal (GI) absorption rate was found high for all tested compounds, excluding trimer compound, i.e., syringyl β-O-4 syringyl β-O-4 sinapyl alcohol. The toxicity and persistence profile tested via Toxtree showed that the Cramer Rules, Verhaar Scheme, and Structural Alerts for Reactivity, (START) biodegradation ability as positive, and all five target compounds were found as class-II persistent compounds. Furthermore, the Ecological Structure-Activity Relationships (ECOSAR)assisted testing specifies that all tested derivatives have multiple aquatic toxic levels. In summary, the current findings endorse the hazardous compounds and undertake prescreening of the deprivation policy to protect the environment.