Physico-Chemical Property prediction of emerging pollutants:PFCs and (B)TAZs for environmental distribution

Perfluorinated compounds (PFCs) and (Benzo)triazoles (B/TAZs) are considered as “emerging pollutants” as they are broadly distributed in the environment, because of their extensive use and are considered to be hazardous, as they cause adverse effects to humans and other non-target species. The lack of physico-chemical properties of these pollutants urges the use of available limited data to predict such properties for other existing or novel chemicals, as suggested by REACH. Internally robust and externally validated QSPR models were developed for these compounds. For PFCs, QSPR models on Water Solubility (WS), Vapor Pressure (VP) and Critical Micelle Concentration (CMC) were developed and structural applicability domain (AD) was verified. 79% of PFCs in ECHA list were found within the AD of all three models. In addition, the relationships between the modeled end-points and Bioconcentration Factor (BCF) were studied. The increasing trend of BCFs is in opposite direction to that of WS and CMC and it is found different, by Principal Component Analysis (PCA), for carboxylates and sulfonates. For B/TAZs, four QSPR models on WS, VP, KOW (Octanol/Water partition) and Melting Point (MP) were developed. 66 of 351 studied compounds were found within the structural AD of all four models. These compounds were studied in multivariate plot by PCA to understand their leaching and volatility behavior. Comparison with soil sorption partition coefficient (KOC) was performed by using predictions from earlier published models. More soluble, volatile and sorbed chemicals are highlighted. The 1H-B/TAZs were found to be among the more soluble and less sorbed compounds.