Article
Chemistry, Multidisciplinary
Haripriya Naidu, Junli Liu, Ozan Kahraman, Hao Feng
Summary: Using ultrasonic energy, this study separated 11 organic molecules from binary aqueous solutions, with alcohols and acetone enriched in the mist while ethylene glycol and glycerol were diluted. The hydrophobicity of the molecules played a crucial role in determining the separation characteristics in the mist and vapor generated by ultrasound.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Multidisciplinary Sciences
Jintao Meng, Peng Chen, Mohamed Wahib, Mingjun Yang, Liangzhen Zheng, Yanjie Wei, Shengzhong Feng, Wei Liu
Summary: Intrinsic solubility, a crucial property in the pharmaceutical industry, has a significant impact on the bioavailability of small molecule drugs. However, the prediction of solubility using Artificial Intelligence (AI) is hindered by inadequate data, poor data quality, and the lack of unified measurements for AI and physics-based approaches. This study collects and curates 7 aqueous solubility datasets, resulting in improved predictions using expanded deep learning methods. In addition, the performance comparison between the enhanced Chemprop with curated data and state-of-the-art physics-based approach demonstrates similar correlation coefficients and increasing accuracy with larger datasets. Furthermore, the computational advantage of AI models allows for quick evaluation of a large set of molecules during the drug discovery stage, aiding in timely decision-making.
Article
Environmental Sciences
Yun Deng, Wang Xu, Qinghuai Zeng, Feiyun Sun, Fei Wang, Yanjie Li
Summary: The soil-air partition coefficients (KSA) of PBDEs and OPFRs were measured using a solid-phase fugacity meter, and the effects of temperature and relative humidity on KSA values were analyzed. An inverse relationship was found between temperature/RH and KSA values for both PBDEs and OPFRs. The study also found a significant correlation between log KSA and log KOA. The experimental KSA values differed greatly from the predicted values based on KOA. This study provides a better understanding of the behavior and fate of PBDEs and OPFRs in soil-air systems.
Article
Chemistry, Applied
Jia Zhang, Minmin Li, Zhiqiang Kong, Tiecheng Bai, Rui Quan, Tengfei Gao, Lifang Duan, Yongguo Liu, Bei Fan, Fengzhong Wang
Summary: The study found that the hot-pressing process significantly affects herbicide degradation in soybean samples, and developed a predictive model based on experimental data that can be used for safety risk assessments and setting maximum residue limits for pesticides in processed products.
Article
Chemistry, Multidisciplinary
Hui Wang, Zixiang Wei, Sergei Vagin, Xuehua Zhang, Bernhard Rieger, Alkiviathes Meldrum
Summary: This study presents a fluorescent-droplet-based acid-sensing scheme with detection limits below 100 pM for weak acids, demonstrating excellent sensing performance. Interactions with the sensor dye are likely responsible for the enhanced equilibrium partitioning observed.
Article
Chemistry, Physical
Hafiz Saqib Ali, Richard H. Henchman
Summary: The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene-water log P values of 16 drug molecules in the SAMPL9 physical properties challenge. The log P values calculated by EE-MCC have a mean average error of 0.82 and standard error of the mean of 0.97 versus experiment, which is comparable with the best methods entered in SAMPL9. The main contribution to log P is from energy. Less polar drugs have more favourable energies of transfer.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Ralf-Uwe Ebert, Ralph Kuehne, Gerrit Schueuermann
Summary: The Koa value is important for assessing the bioconcentration of airborne xenobiotics in foliage and in air-breathing organisms. A newly developed fragment model outperforms other prediction methods in terms of accuracy, and is implemented in the ChemProp software for public use. Additionally, a new approach is developed to convert from wet to dry octanol, enabling higher consistency in experimental and predicted Koa values.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Xuejing Kang, Bo Hu, Mayang Christy Perdana, Yongsheng Zhao, Zhongbing Chen
Summary: This study utilized the extreme learning machine method and COSMO descriptors to construct estimation models for predicting the Kow of organics, with the ELM-4 model showing the best correlation coefficient and root-mean-square error.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Engineering, Environmental
Kai Zhang, Huichun Zhang
Summary: In this research, models using deep neural networks (DNN) and the PaDEL chemical representation were built to accurately estimate poly-parameter linear free energy relationships (pp-LFERs) descriptors. These models demonstrated good performance in modeling various chemical properties. By using logP as a surrogate metric, the overall accuracy of the estimated pp-LFER descriptors was evaluated. The results showed that the estimated descriptors had lower errors for chemicals with accurate pp-LFER descriptors.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Chemical
Sergio M. Vilas-Boas, Mariana C. da Costa, Joao A. P. Coutinho, Olga Ferreira, Simao P. Pinho
Summary: Terpenes and terpenoids are extensively used secondary metabolites in the cosmetic, pharmaceutical, and food industrial areas. This study investigated the water solubility and octanol-water partition coefficients of various monoterpenoids, and assessed their distribution in different environmental compartments using a chemical space diagram.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Pharmacology & Pharmacy
Xiangli Liu, William E. Acree, Michael H. Abraham
Summary: Abraham model solute descriptors have been determined for various substances based on published partition coefficients, molar solubilities, and gas chromatographic retention indices. These descriptors, combined with previously published correlations, are used to predict important physicochemical and biological properties.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Chemistry, Physical
Angelica Sharapova, Svetlana Blokhina, Marina Ol'khovich, German Perlovich
Summary: In this work, the solubility of antifungal drug miconazole in various solvents was measured and the influence of protolytic properties on solubility was studied. The modified Apelblat equation showed better correlation with experimental data than other models. The Hansen solubility parameters were used to investigate the miscibility of the compound with tested solvents. Thermodynamic functions and Gibbs energy contributions were calculated, and the temperature dependence of partition coefficients was determined.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Guzhong Chen, Zhen Song, Zhiwen Qi, Kai Sundmacher
Summary: This work presents a scalable and integrated machine learning framework for building quantitative structure-property relationship (QSPR) models. The framework integrates various steps such as molecular descriptor generation, feature engineering, model training, selection and ensembling, as well as model validation and timing. By ensembling multiple models and stacking them in multiple layers, the proposed framework achieves better predictive performance compared to existing methods. The effectiveness of the framework is demonstrated through case studies on flash point temperature, melting temperature, and octanol-water partition coefficients, using identical datasets.
Article
Environmental Sciences
Jing-Jing Feng, Xiang-Fei Sun, Eddy Y. Zeng
Summary: This study determined the KOA values of 21 target liquid crystals using a GC-RT approach, and constructed a QSPR model to predict the environmental fate of 116 LCs with similar compositions and structures. The results suggest that LCs may act as potential environmental pollutants with characteristics comparable to traditional organic pollutants.
Article
Chemistry, Physical
Svetlana Blokhina, Marina Ol'khovich, Angelica Sharapova, Igor B. Levshin, German L. Perlovich
Summary: Four novel potential antifungal 1,2,4-triazole hybrids of thiazolopyrimidines with different substituents were synthesized and characterized. The solubility of the compounds in different media was studied, showing differences based on the nature of substituents. Various models were used to correlate solubility values, with the best result achieved using the modified Apelblat model. The thermodynamic functions and partition coefficients of the compounds were calculated, indicating a good balance between solubility and permeability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Sadegh Abbasnia, Qiming Jimmy Yu, Zarrin Nasri, Ali Khojasteh
Summary: Experimental investigations on the hydrodynamic parameters of a Nye tray and a matching sieve tray were conducted, demonstrating that the Nye tray has several advantages over the sieve tray except for slightly lower stability.
CHEMICAL ENGINEERING & TECHNOLOGY
(2022)
Article
Environmental Sciences
Mohamed Abdulgader, Qiming Jimmy Yu, Ali Akbar Zinatizadeh, Philip Williams, Zahra Rahimi
Summary: This study focused on the capacity of a novel multistage flexible fibre biofilm reactor (MS-FFBR) to treat milk processing wastewater with high organic loading. The results showed that the MS-FFBR had significant COD and turbidity removal efficiencies at different stages, and it also had a high treatment capacity under high organic loading conditions.
ENVIRONMENTAL TECHNOLOGY
(2023)
Article
Environmental Sciences
Muyesaier Tudi, Albert Atabila, Huada Daniel Ruan, Li Wang, Jia Lyu, Shuangmei Tong, Qiming Jimmy Yu, Ross Sadler, Dung Tri Phung, Des Connell
Summary: Pymetrozine has replaced toxic organophosphate pesticides for controlling rice pests in China. Field studies were conducted to investigate the natural dynamics and residues of pymetrozine in rice fields. The results showed that pymetrozine had a low environmental persistence in both paddy water and soils, which has significant implications for its use in agricultural systems globally.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2022)
Article
Environmental Sciences
Muyesaier Tudi, Li Wang, Huada Daniel Ruan, Shuangmei Tong, Albert Atabila, Ross Sadler, Qiming Jimmy Yu, Des Connell, Dung Tri Phung
Summary: This study was conducted to evaluate the potential exposures and health risks of Pymetrozine in China. The results showed that the potential cancer risk to residents from exposure to Pymetrozine in soil and paddy water was very low and within acceptable levels.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Multidisciplinary Sciences
Md Refat Jahan Rakib, M. Belal Hossain, Rakesh Kumar, Md Akram Ullah, Sultan Al Nahian, Nazmun Naher Rima, Tasrina Rabia Choudhury, Samia Islam Liba, Jimmy Yu, Mayeen Uddin Khandaker, Abdelmoneim Sulieman, Mohamed Mahmoud Sayed
Summary: This study conducted the first investigation on the abundance, distribution, characteristics, and risk assessment of microplastics in the sediment of Karnaphuli River estuary, Bangladesh. The results revealed the presence of microplastics in the sediment and their potential risks to the ecosystem.
SCIENTIFIC REPORTS
(2022)
Article
Environmental Sciences
Partho Banik, M. Belal Hossain, As-Ad Ujjaman Nur, Tasrina Rabia Choudhury, Samia Islam Liba, Jimmy Yu, Md. Abu Noman, Jun Sun
Summary: This study provides a description of the occurrence and distribution of microplastics in the sediment of Kuakata beach in Bangladesh. The results show a high abundance of microplastics, with fibers as the dominant type. The abundance of microplastics is positively correlated with the finer grain size of the sediment. The beach sediment of Kuakata is categorized as high ecological risk according to the pollution load index.
FRONTIERS IN MARINE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Md Mohiuddin, Mohammad Belal Hossain, Mir Mohammad Ali, Md Kamal Hossain, Ahasan Habib, Sanjida Afrin Semme, Md Refat Jahan Rakib, Md Asrafur Rahman, Jimmy Yu, Mohammad Khalid Al-Sadoon, Aneela Gulnaz, Takaomi Arai
Summary: This investigation examined the levels of heavy metal concentrations in fish and shellfish from a tropical estuary and evaluated the associated human health risks. The results showed that some heavy metals exceeded the guideline values, but the risks were still within acceptable limits for both adults and children.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2022)
Article
Environmental Sciences
Zhaohui Feng, Xiaojie Liu, Lingqing Wang, Yong Wang, Jun Yang, Yazhu Wang, Yizhong Huan, Tao Liang, Qiming Jimmy Yu
Summary: Efficiency analysis of wastewater treatment plants in the alpine region with harsh environment and poor techniques using SBM-DEA revealed 32.5% of WWPTs were efficient, some of which had improvement potentials in operating costs and pollutant removal rates, with design capacity and temperature being important factors affecting performance. Geographical location and design capacity also played significant roles in WWPTs' efficiency, emphasizing the importance of facilities upgrading and scientific management for efficient operations and environmental protection.
ENVIRONMENTAL POLLUTION
(2022)
Article
Green & Sustainable Science & Technology
Mohammad Belal Hossain, Md Yeamim Aftad, Jimmy Yu, Tasrina Rabia Choudhury, Md Abu Noman, Md Solaiman Hossain, Bilal Ahamad Paray, Takaomi Arai
Summary: Pollution from shipping, industrial, and municipal wastewater discharges is a major source of heavy-metal contamination at seaports. This study analyzed nine metals in the sediment of two major seaports on the Bay of Bengal coast to evaluate pollution and ecological risk. The concentrations of metals varied, with high levels of Fe and Ni exceeding recommended limits. Overall, there was no heavy-metal contamination, except for moderate risk of Cd contamination. The study suggests monitoring and pollution-control strategies to reduce future hazards.
Article
Environmental Sciences
As-Ad Ujjaman Nur, M. Belal Hossain, Partho Banik, Tasrina Rabia Choudhury, Samia Islam Liba, S. Umamaheswari, Mohammed Fahad Albeshr, Venkatramanan Senapathi, Takaomi Arai, Jimmy Yu
Summary: This study assesses the abundance, characteristics, and potential risks of microplastics (MPs) in salt samples from salt pans in Bangladesh. The study finds higher levels of MPs in unprocessed salts compared to processed salts, with fiber-shaped and transparent MPs being dominant. MPs smaller than 0.5 mm are the most abundant. The sea salts are classified as severely contaminated with MPs. Wastewater effluents and fishing activities are identified as potential sources of MPs in the sea salt.
Article
Environmental Sciences
M. Belal Hossain, M. Asrafur Rahman, Md. Kamal Hossain, As-Ad Ujjaman Nur, Salma Sultana, Sanjida Semme, Mohammed Fahad Albeshr, Takaomi Arai, Jimmy Yu
Summary: This study analyzed sediment samples from different wetland types to evaluate heavy metal contamination and ecological risks. The findings suggest that the wetlands have low to moderate pollution levels, with anthropogenic sources contributing to some of the studied metals.
MARINE POLLUTION BULLETIN
(2022)
Article
Environmental Sciences
M. Belal Hossain, Jimmy Yu, As-Ad Ujjaman Nur, Partho Banik, Yeasmin N. Jolly, Md Al-Mamun, Takaomi Arai, Mohammed Fahad Albeshr
Summary: This study investigated the abundance, characteristics, and contamination assessment of microplastics (MPs) in the Meghna estuary, Bangladesh. The results showed that MPs were present in all samples with an abundance range of 33.33 to 316.67 item/m3. The majority of MPs were colored fibers (<0.5 mm) composed of polythene, polystyrene, polythene terephthalate, polypropylene, and polyvinyl chloride. The estuary was determined to be moderately to severely contaminated based on contamination factor and pollutant load index values.
ENVIRONMENTAL RESEARCH
(2023)
Article
Environmental Sciences
M. Belal Hossain, Partho Banik, As-Ad Nur, Tasrina Rabia Choudhury, Samia Islam Liba, Mohammed Fahad Albeshr, Jimmy Yu, Takaomi Arai
Summary: Microplastics (MPs), an emerging pollutant, have been found in ecosystems worldwide. This study collected and analyzed sediment and water samples from different types of fish ponds and found significant variations in contamination levels of MPs in aquaculture ponds, which were associated with the intensity of human activities.
FRONTIERS IN ENVIRONMENTAL SCIENCE
(2023)
Review
Agronomy
Muyesaier Tudi, Linsheng Yang, Li Wang, Jia Lv, Lijuan Gu, Hairong Li, Wei Peng, Qiming (Jimmy) Yu, Huada (Daniel) Ruan, Qin Li, Ross Sadler, Des Connell
Summary: This study investigates pesticide contamination, exposure, and health risks in China, focusing on the legacy pesticide Chlorpyrifos and currently used insecticides Pymetrozine and Avermectin. The results show that the switch from Chlorpyrifos to Pymetrozine and Avermectin can reduce environmental contamination and health hazards. Additionally, the bioaccumulation of Pymetrozine and Avermectin is unlikely and poses little risk to public health.
Article
Multidisciplinary Sciences
Md. Jahangir Sarker, Saima Sultana, Sohana Hossain, Jimmy Yu, Takaomi Arai, M. Belal Hossain
Summary: This study investigated the contamination and risk assessment of heavy metals in highly priced tiger shrimp and its associated ecosystems and farming conditions in South Asian countries. The results showed that certain heavy metals exceeded the recommended limits in surface sediments and shrimp, indicating potential health risks for consumers.
