Human blood:air, human and rat tissue (fat, brain, liver, muscle, and kidney):air partition coefficients of a diverse set of organic compounds were correlated and predicted using structural descriptors by employing CODESSA-PRO and ISIDA programs. Four and five descriptor regression models developed using CODESSA-PRO were validated on three different test sets. Overall, these models have reasonable values of correlation coefficients (R(2)) and leave-one-out correlation coefficients (R(cv)(2)): R(2) = 0.881-0.983; R(cv)(2) = 0.826-0.962. Calculations with ISIDA resulted in models based on atom/bond sequences involving two to three atoms with statistical parameters that were similar to those of models obtained with CODESSA-PRO (R(2) = 0.911-0.974; R(cv)(2) = 0.831-0.936). A mixed pool of molecular and fragment descriptors did not lead to significant improvement of the models.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.bmc.2005.06.066 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Changes in flavor profile of sauce-flavor baijiu: Perceptual interactions between 1-propanol and aroma compounds.
Food Chem X
January 2025
School of Biotechnology and Key Laboratory of Industrial Biotechnology of Ministry of Education, Jiangnan University, Wuxi 214122, PR China.
1-Propanol is an important aroma compound in sauce-flavor Baijiu. However, the mechanism by which it affects the aroma of sauce-flavor Baijiu has not been fully investigated. In this study, an instrumental and perceptual analysis was employed to assess the impact of 1-propanol on the flavor and volatile compounds in sauce-flavor Baijiu.
View Article and Find Full Text PDFDissolved phosphorous through dry-wet-dry transitions in a small-dammed river basin: integrated understanding on transport patterns, export controls, and fate.
Environ Sci Process Impacts
January 2025
State Key Laboratory for Ecological Security of Regions and Cities, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China.
An integrated understanding of dissolved phosphorous (DP) export mechanism and controls on export over dry and wet periods is crucial for riverine ecological restorations in dammed river basins considering its high bioavailability and retention rates at dams. Riverine DP transport patterns (composition, sources, and transport pathways), export controls, and fate were investigated over the 2020 wet season (5 events) and dry seasons before and after it (2 events: dry and dry) in a semi-arid, small-dammed watershed to comprehend the links between terrestrial DP sources and aquatic DP sinks. Close spatiotemporal monitoring of the full range of phosphorous and total suspended solids (TSSs) and subsequent analyses (hysteresis, hierarchical partitioning, and coefficient of variation) provided the basis for the study.
View Article and Find Full Text PDFComprehensive evaluation of antibiotic pollution in a typical tributary of the Yellow River, China: Source-specific partitioning and fate analysis.
J Hazard Mater
January 2025
Shanxi Key Laboratory of Sorghum Genetic and Germplasm Innovation, Sorghum Research Institute, Shanxi Agricultural University, Jinzhong 030600, China.
The partitioning and migrating of antibiotic residues pose a considerable pollution to the river environment. However, a source-specific approach for quantifying the fate of antibiotics is lacking. To further elucidate the migration behavior of antibiotics from different pollution sources in aquatic environments, we introduced a source-specific partition coefficient (S-Kp) based on Positive Matrix Factorization (PMF) model to improve the multimedia model.
View Article and Find Full Text PDFAnticancer diiron aminocarbyne complexes with labile N-donor ligands.
Eur J Med Chem
January 2025
University of Pisa, Department of Chemistry and Industrial Chemistry, Via G. Moruzzi 13, I-56124, Pisa, Italy. Electronic address:
The novel diiron amine complexes [FeCp(CO)(NHR')(μ-CO){μ-CN(Me)(Cy)}]CFSO [R' = H, 3; Cy, 4; CHCHNH, 5; CHCHNMe, 6; CHCH(4-CHOMe), 7; CHCH(4-CHOH), 8; Cp = η-CH, Cy = CH = cyclohexyl] were synthesized in 49-92 % yields from [FeCp(CO)(μ-CO){μ-CN(Me)(Cy)}]CFSO, 1a, using a straightforward two-step procedure. They were characterized by IR and multinuclear NMR spectroscopy, and the structure of 7 was confirmed through X-ray diffraction analysis. Complexes 3-8 and the acetonitrile adducts [FeCp(CO)(NCMe)(μ-CO){μ-CN(Me)(R)}]CFSO (R = Cy, 2a; Me, 2b; Xyl = 2,6-CHMe, 2c) were assessed for their water solubility, octanol-water partition coefficient and stability in physiological-like solutions.
View Article and Find Full Text PDFLipophilicity and blood partitioning are important determinants for predicting toxicokinetics using physiologically-based toxicokinetic (PBTK) modeling. In this study, the logarithm of the -octanol:water partition coefficient (log) and the blood-to-plasma concentration ratio ( ) were for the first time experimentally determined for the pyrrolizidine alkaloids (PAs) intermedine, lasiocarpine, monocrotaline, retrorsine and their -oxides (PANOs). Validated assays for log (miniaturized shake-flask method) and (LC-MS/MS-based depletion assay) determination were compared to an ensemble of models.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!