Molecular design of lower-oestrogen-activity phthalate acid esters with high fluorescence intensity using pharmacophore model

Investigation of the Potential Environmental Risks of Phthalate Derivatives Designed To Be Environmentally Friendly

“…An outline of our study is shown in Figure 1. We selected phthalate derivatives with low estrogenic activity (Qiu et al 2019a), high infrared spectrum signals (Qiu et al 2018a), high Raman characteristic vibration spectrum (Qiu et al 2018b), high fluorescence intensity (Qiu and Li 2018), and high ultraviolet sensitivity (Qiu et al 2019b) as precursors of the new phthalate derivative molecules designed by Qiu et al (Figure 2), so that the change in their toxicity and estrogenic activity during biological metabolism (Li 2012), ozone oxidation (Liu 2007), photocatalytic degradation (Fei et al 2006), photodegradation (Feng 2009), and microbial degradation (Fang 2009) could be studied.…”

“…Schematic diagram of the molecular structure of the phthalate derivatives precursors. ( A ) Phthalate derivatives with low estrogen activity (Qiu et al 2019a). ( B ) phthalate derivatives easily detected by infrared (Qiu et al 2018a).…”

“…The pharmacophore model (Qiu et al 2019a) was used to predict the biotoxicity (fish) and estrogen activity of the phthalate derivative precursors after metabolism, ozone oxidation, photodegradation, microbial degradation, and photocatalytic degradation.…”

“…Moreover, phthalate monoester metabolites may pose risks to the ecological environment and to human health. Qiu et al (2019a) designed novel phthalate molecular derivatives with low estrogenic activity, high infrared spectrum signals (Qiu et al 2018a), high Raman characteristic vibration spectrum (Qiu et al 2018b), high fluorescence intensity (Qiu and Li 2018), and high ultraviolet sensitivity (Qiu et al 2019b). During the screening of these novel phthalate derivatives, only the migration, toxicity, degradation, and enrichment of the phthalate derivatives were considered, and their potential risks after undergoing environmental transformations were not taken into account.…”

“…Although both phthalates and fluoroquinolones are common new pollutants in the water environment, due to their differences in properties there are some differences between the environmental transformation paths of phthalates and fluoroquinolones. Therefore, the present study describes simulated transformation pathways of some environmentally friendly phthalate derivatives designed by Qiu et al that show low estrogenic activity (Qiu et al 2019a), high infrared spectrum signals (Qiu et al 2018a), high Raman characteristic vibration spectrum (Qiu et al 2018b), high fluorescence intensity (Qiu and Li 2018), and high ultraviolet sensitivity (Qiu et al 2019b). Biotoxicity and estrogen activity pharmacophore models of phthalates (Qiu et al 2019a) were used to predict the biotoxicity and estrogen activity of the transformed products to evaluate the potential environmental risks of these compounds following natural and artificial transformations.…”