https://hdl.handle.net/10259/6168 2026-09-10T15:58:55Z https://hdl.handle.net/10259/11987 A three-tier in silico toxicology framework for formulated essential-oil nanocapsules: integrating molecular hazard, release kinetics and nano-bioavailability for safe-and-sustainable-by-design assessment Huerta Sainz, Sergio de la; Diez Cabanes, Valentin; Gutiérrez Vega, Alberto; Martel Martín, Sonia; Fernández Pampín, Natalia; Rumbo Lorenzo, Carlos; Marcos Villa, Pedro A.; Bol Arreba, Alfredo; Marson, Domenico; Laurini, Erik; Aparicio Martínez, Santiago Essential-oil nanocapsules are bio-based antimicrobial formulations central to agri-food sustainability, yet their human and environmental hazard as formulated products cannot be assessed by conventional molecular QSAR, which ignores controlled release kinetics, nano-specific bio-interactions, and shell-material contributions. We apply a systems toxicology approach — integrating molecular QSAR (Tier 1), Korsmeyer–Peppas release kinetics (Tier 2), and a nano-specific bioavailability correction layer (Tier 3) — to produce the first quantitative integrated hazard prediction for two clove-oil advanced-material (AdMa) nanocapsule formulations: AdMa EO@PEC-GEL (pectin–gelatin shell, CaCl₂ crosslinker) and AdMa EO@Chi (chitosan shell, formaldehyde crosslinker).Eugenol (∼90 wt% core) is the principal toxicophore. Release parameters were scaled from published eugenol–chitosan kinetic data to the 1 μm target particle size; nano-correction factors were calibrated from published surface-charge and uptake relationships. The integrated model predicts AdMa EO@PEC-GEL to be 9.1× safer than free eugenol (IC₅₀ ∼3.5 mM vs. 0.38 mM), driven by anionic surface charge and 80% encapsulation efficiency. AdMa EO@Chi retains toxicity close to the free molecule (IC₅₀ ∼0.91 mM; 2.4×) because cationic surface charge offsets the encapsulation benefit. The formaldehyde crosslinker introduces independent sensitisation, genotoxicity, and IARC Group 1 carcinogenicity flags — quantified via the concentration-addition mixture model — entirely absent from PEC-GEL.Sensitivity analysis identifies zeta potential as the dominant model uncertainty driver. Tier 2 is retrospectively validated against published release kinetics (R2 = 0.997). The Korsmeyer–Peppas tier applies directly to environmental fate scenarios — pH-dependent shell dissolution in soil and aquatic compartments — providing a unified architecture for human–environment integrated hazard assessment aligned with planetary health priorities. An interactive, browser-based digital twin is provided as Supplementary Information: it recomputes all integrated predictions in real time as the user adjusts the model inputs (zeta potential, particle size, encapsulation efficiency, eugenol fraction, release time and pH/enzyme condition), enabling transparent scenario analysis and progressive refinement as experimental data become available, in line with the iterative Safe-and-Sustainable-by-Design (SSbD) workflow. 2026-09-01T00:00:00Z https://hdl.handle.net/10259/11937 Integration of physio-biological methods for remediation of dyes and toxic metals from textile wastewater Ayaz, Muhammad; Khan, Aqib Hassan Ali; Song, Kang; Ali, Asmat; Yousaf, Sohail; Kazmi, Abeer; Rashid, Abdur Textile wastewater, a heterogeneous mixture of contaminants, major source of dyes and heavy metals in aquatic ecosystems. This study integrated physical adsorbents, biological species, and electro-kinesis as post-treatment for textile effluents. Pond experiments were conducted to determine the removal efficiency of dyes and toxic metals (Cadmium and Chromium) in a batch system. The setup consists of four treatment lines: AD-P (Adsorption Pond), DW-P (Duckweed Pond), MA-P (Algae Pond), and FG-P (Fungus Pond), each with three transparent plastic aquaria in line. Two runs were conducted: the first using a mixture with 250 mg/L of dyes and 15 mg/L each of cadmium and chromium, and the second with an additional 500 mg/L of dyes and 25 mg/L of cadmium and chromium. Samples were collected on every fourth day for 12 days. The highest dye decolorization (74.3 %) was observed with fungi, followed by duckweed (65 %), algae (57.5 %), and dolomite (39 %). Maximum chromium removal (78.3 %) occurred in the algal pond, and the highest cadmium removal was achieved by fungi (73.8 %). Electro-kinesis further enhanced the extraction of chromium and cadmium, with algae showing the highest extraction rates. The integrated system proved effective for removing dyes, chromium, and cadmium from textile wastewater and supported the broader application of physio-biological methods, recommending the use of biological species and electro-kinetic remediation. 2025-02-01T00:00:00Z https://hdl.handle.net/10259/11841 Interactive effect of biochar and compost with Poaceae and Fabaceae plants on remediation of total petroleum hydrocarbons in crude oil contaminated soil Yousaf, Uzma; Khan, Aqib Hassan Ali; Farooqi, Asifa; Muhammad, Yousaf Shad; Barros García, Rocío; Tamayo Ramos, Juan Antonio; Iqbal, Mazhar; Yousaf, Sohail The current study was dedicated to finding the effect of soil amendments (biochar and compost) on plants belonging to Poaceae and Fabaceae families. Plants selected for the phytoremediation experiment included wheat (Triticum aestivum), maize (Zea mays), white clover (Trifolium repens), alfalfa (Medicago sativa), and ryegrass (Lolium multiflorum). The physiological and microbial parameters of plants and soil were affected negatively by the 4 % TPHs soil contamination. The studied physiological parameters were fresh and dried biomass, root and shoot length, and chlorophyll content. Microbial parameters included root and shoot endophytic count. Soil parameters included rhizospheric CFUs and residual TPHs. Biochar with wheat, maize, and ryegrass (Fabaceae family) and compost with white clover and alfalfa (Poaceae family) improved plant growth parameters and showed better phytoremediation of TPHs. Among different plants, the highest TPH removal (68.5 %) was demonstrated by ryegrass with compost, followed by white clover with biochar (68 %). Without any soil amendment, ryegrass and alfalfa showed 59.55 and 35.21 % degradation of TPHs, respectively. Biochar and compost alone removed 27.24 % and 6.01 % TPHs, respectively. The interactive effect of soil amendment and plant type was also noted for studied parameters and TPHs degradation 2022-01-01T00:00:00Z https://hdl.handle.net/10259/11840 Biosurfactant-producing Aspergillus, Penicillium, and Candida Performed Higher Biodegradation of Diesel Oil than a Non-producing Fungal Strain Khan, Aqib Hassan Ali; Tanveer, S.; Kiyani, A; Barros García, Rocío; Iqbal, M.; Yousaf, Sohail The biosurfactant production can enhance the hydrocarbon biodegradation, as the hydrophobicity of these compounds reduces the degradation rates. Much of the attention was given to microbial hydrocarbon biodegradation, while limited work is present regarding the capacity of fungal biosurfactants for enhancing the remediation process. This research work identified the potential of biosurfactant production and hydrocarbon degradation of selected fungal strains belonging to Aspergillus, Penicillium, and Candida genera in contrast to a hydrocarbon-degrading and biosurfactant non-producing fungal strain. The highest biodegradation was noted for Aspergillus niger FA5 (90.7%), followed by Penicillium chrysogenum FP4 and Aspergillus terreus FP6 (87.4 and 85.0%, respectively), and lastly, Candida sp. FG2 (80.1%). Biosurfactant-producing hydrocarbon degrading fungal strains A. niger FA5, P. chrysogenum FP4, A. terreus FP6, and Candida sp. FG2 degraded hydrocarbons 1.32-, 1.27-, 1.24-, and 1.18-fold higher than non-producing A. flavus FP10 (68.6%). When the data were analyzed for correlation, hydrocarbon degradation was found negatively corelated to surface tension (r = –0.747, p = 0.005), while positively correlated with emulsification index (r = 0.964, p < 0.001), and cell hydrophobicity (r = 0.835, p < 0.001). The results indicate that fungi capable of attaching hydrocarbons at high concentration to the cell surface and effectively reducing surface tension were able to exhibit significant improvements in the rate of hydrocarbon degradation. Hence, it is concluded that if a fungus can produce biosurfactant that can improve hydrocarbon emulsification and reduce surface tension, the hydrocarbon breakdown can be accelerated from 12 to 22% compared to non-producers 2023-06-01T00:00:00Z