CHEMOSPHERE
·
2021
·
IF 7.086
Ming Zhu,Huijun Su,Yurong Bao,Jianhua Li,Guanyong Su
Liquid crystal monomers (LCMs) were recently proposed as persistent, bioaccumulative, and toxic substances; however, there is a dearth of information regarding their experimental octanol-water partition coefficients ( K OW ). In the present study, we determined the experimental K OW values of these 39 LCMs by use of a classic shake-flask method. We observed that experimental K OW values of LCMs largely varied depending on their specific structures, and the Log transformed K OW generally fall in the range of 4.94–7.62. The experimental K OW values were further compared with those predicted by Estimation Programs Interface (EPI) Suite software. Interestingly, we observed that experimental and estimated Log K OW values were generally comparable for LCMs containing two benzene or cyclohexane rings; however, the estimated values gradually deviated from the experimental ones as the number of benzene or cyclohexane rings of LCM structures increased. Based on the experimental Log K OW values of 39 LCMs, we established a quantitative structure activity relationship (QSAR) model for predicting Log K OW values of other LCMs, for which authentic standards are not available. Adjusted square of determination coefficient (R 2 ) of the developed model is 0.810, indicating its goodness-of-fit for estimation of Log K OW values of other substances with similar backbone structures. Overall, our present study provides the first insight on experimental Log K OW values of LCMs, and suggests that LCMs are inclined to accumulative in the fatty tissue of organisms in the aqueous environments.
研究领域:
环境科学
·
毒理学
✓ 已验证
DOI
PubMed
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2019
·
IF 2.298
Xinbao Li,Kaihui Li,Ali Farajtabar,Yating He,Gaoquan Chen,Hongkun Zhao
The solubilities of d-tryptophan in neat n-propanol, ethyl acetate, ethylene glycol (EG), n-butanol, acetonitrile, 1-octanol, and dimethyl sulfoxide and of l-tyrosine in ethyl acetate, EG, isopropanol, acetonitrile, n-butanol, and N,N-dimethylformamide (DMF) were determined via a shake-flask method at temperatures from 283.15 to 328.15 K under about 101.2 kPa. At the fixed temperature, the mole fraction solubility of d-tryptophan was the largest in EG and the lowest in 1-octanol. However, for l-tyrosine, the maximum solubility was observed in the ethyl acetate and minimum in n-butanol. X-ray powder diffraction analysis was carried out to analyze the solids equilibrated with the corresponding liquor, indicating that no polymorphic transformation or solvate formation took place in the studied systems. The solubility correlation was performed via the Apelblat equation. The obtained maximum root-mean-square deviation and relative average deviation values were 13.65 × 10–5 and 4.32%, respectively. In addition, the solvent–solvent and solute–solvent interactions were investigated on the basis of the approach of linear solvation energy relationship.
研究领域:
物理化学
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分析化学
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药学
✓ 已验证
产品关联
DOI
高影响因子
AAPS PHARMSCITECH
·
2025
·Vol. 26
·期 7
·1-17
·
IF 4
Tan Lihua,Jing Zhongli,Li Na,Yu Xuan,Liu Yi,Wang Meng,Ren Xiaoliang
This study introduced a novel vectorized Biopharmaceutics Classification System (BCS) model designed to evaluate the biopharmaceutical properties of active pharmaceutical ingredients (APIs) and their variations under different influencing factors. The model was validated using water-soluble supramolecular p -Sulfonatocalix[n]arenes (SCnA, n = 6, 8), promising pharmaceutical adjuvants, to enhance the solubility and bioavailability of a series of APIs in vitro . The binding interactions of SCnA with 22 alkaloids were assessed for their impact on solubility and permeability using the classical shake-flask method and the parallel artificial membrane permeability assay (PAMPA). To quantify the effects, the change in directional cosine (θ) for each API was calculated by measuring the ratio of the differences in x- and y-coordinates before and after binding. The linear distance and modulus length (r) changes for each API were determined using the Pythagorean theorem, enabling a quantitative assessment of the modifications in solubility and permeability. The potential changes in oral bioavailability pre- and post-binding were visualized using heat maps based on θ and r, highlighting significant improvements in the solubility of compounds such as allicin, tetrandrine, lycorisine, and others. These changes corresponded with shifts in BCS classification, indicating a positive relationship between SCnA concentration, cavity size, and enhanced solubility. The study also evaluated the influence of pH, and concentrations of host and guest, to assess the tolerance of SCnA for further pharmaceutical applications. Based on prior safety assessments, SCnA ( n = 6, 8) demonstrated significant potential as solubilizing excipients. The vectorized BCS model enabled precise, quantitative analysis of biopharmaceutical property variations without added experimental complexity, offering a tool for high-throughput screening of excipients in pharmaceutical formulation and processing. Graphical
研究领域:
药剂学
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药物递送
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生物药剂学
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超分子化学
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药用辅料
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体外研究
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）