Receptor-binding tests for the receptors of various substances are widely employed to identify drug candidates and predict the biological effects of chemical substances. Here, the results of chemicals binding to estrogen receptor (ER) reported in a validation study of the Organization for Economic Cooperation and Development TG 455 and the Hansen solubility parameter (HSP) values of the test substances were compared and examined using the Hansen sphere method, thus predicting potential HSPs that correspond to the ER-binding domain of agonists. Based on the results of the validation study and the HSP values of the test chemicals, a Hansen solubility sphere was created, and the ER potential parameter corresponding to the ER was obtained. The binding potential of the test substances to ER was predicted by comparing this potential parameter with the HSP of each test substance. These results indicate that ER binding properties can be predicted with high accuracy using the concept of HSP.

The success of obtaining solid dispersions for solubility improvement invariably depends on the miscibility of the drug and polymeric carriers. This study aimed to categorize and select polymeric carriers via the classical group contribution method using the multivariate analysis of the calculated solubility parameter of RX-HCl. The total, partial, and derivate parameters for RX-HCl were calculated. The data were compared with the results of excipients (N = 36), and a hierarchical clustering analysis was further performed. Solid dispersions of selected polymers in different drug loads were produced using solvent casting and characterized via X-ray diffraction, infrared spectroscopy and scanning electron microscopy. RX-HCl presented a Hansen solubility parameter (HSP) of 23.52 MPa1/2. The exploratory analysis of HSP and relative energy difference (RED) elicited a classification for miscible (n = 11), partially miscible (n = 15), and immiscible (n = 10) combinations. The experimental validation followed by a principal component regression exhibited a significant correlation between the crystallinity reduction and calculated parameters, whereas the spectroscopic evaluation highlighted the hydrogen-bonding contribution towards amorphization. The systematic approach presented a high discrimination ability, contributing to optimal excipient selection for the obtention of solid solutions of RX-HCl.

The affinity between carbon nanotubes (CNTs) and organic compounds is of substantial importance since it strongly relates to the dispersibility of CNTs in those compounds. Several affinity evaluation methods have been developed so far, and the concept of the Hansen solubility parameter is a representative method widely used in the field of nanocarbon materials. Here, we demonstrate that CNT-loaded silica columns can effectively assess the affinity of organic compounds for CNT surface by exploiting the chromatographic retention time as a criterion. Obtained trends of the affinity of organic compounds for CNT were compared to those based on Hansen solubility parameter distance values. Most organic compounds showed similar trends, but one exceptional compound was observed. Simple CNT dispersion tests were conducted with these organic compounds to demonstrate the advantage of the chromatographic assessment. Further, we conducted comparison experiments using a pyrene-functionalized column and other CNT-loaded columns to elucidate the characteristics of each CNT column. The chromatographic approaches using CNT columns would be beneficial for realizing CNT suspensions with improved CNT dispersibility.

A styrene-butadiene-styrene co-polymer matrix nanocomposite filled with graphene nanoplatelets was studied to prepare chemiresistive volatile organic compounds (VOCs) room temperature sensors with considerable response and selectivity. Nanofiller concentration was estimated from the electrical conductivity percolation behaviour of the nanocomposite. Fabricated sensors provided selective relative responses to representative VOCs differing by orders of magnitude. Maximum observed average relative responses upon exposure to saturated vapours of the tested VOCs were ca. 23% for ethanol, 1600% for acetone, and the giant values were 9 × 106% for n-heptane and 10 × 106% for toluene. The insensitivity of the sensor to the direct saturated water vapour exposure was verified. Although high humidity decreases the sensor\'s response, it paradoxically enhances the resolution between hydrocarbons and polar organics. The non-trivial sensing mechanism is explained using the Hansen solubility parameters (HSP), enabling a rational design of new sensors; thus, the HSP-based class of sensors is outlined.

Improving mechanical strength and frost-resistance is an important research direction in the field of hydrogel materials. Herein, using bacterial nanocellulose (BC) as a reinforcing agent and polyvinyl alcohol (PVA) as a polymer matrix, a frost-resistant organohydrogel was constructed via the freezing-thawing method in a new binary solvent system of N, N-dimethylformamide and water (DMF-H2O), which was designed according to the Hansen Solubility Parameter. Owing to the solvent-induced crystallization effect that led to the enhanced 3D hydrogen bonding network during the freezing-thawing process, the optimal organohydrogel achieved excellent mechanical properties with the tensile strength of 2,974 kPa and the stretchability of 277 % at room temperature, respectively. In the visiblelight range, the organohydrogel demonstrated high transmittance. Moreover, the presence of a DMF-H2O binary solvent endows it with frost-resistance, retaining the tensile strength of 508 kPa and a stretchability of 190 % even at -70 °C, respectively. This kind of transparent, frost-resistant organohydrogel has potential uses in harsh settings due to its great mechanical strength.

Paramylon is a natural hydrophilic polysaccharide produced in the pyrenoids of euglenoids, and esterification may render paramylon hydrophobic. Esterification imparts not only thermoplasticity, but also potential compatibilities with other polymer resins and fillers. However, the dependence of the compatibility on the structure of the polymer ester has not yet been systematically studied. To estimate the affinities between paramylon esters and hydrophobic organic solvents/resins, the dependences of their Hansen solubility parameters, which are association indices, on the degrees of substitution and chain lengths of the ester groups were investigated. Experimental and theoretical investigations were conducted using the dissolution and Fedors methods, respectively. Esterification decreased the solubility parameter from 49 (paramylon) to approximately 18 MPa1/2 (paramylon esters), indicating that the potential affinities of paramylon esters for hydrophobic organic solvents/polymers increased. A multiple regression analysis was also performed to investigate the effects of acyl chain length and degree of substitution with acyl groups on the solubility parameter. The solubility parameters of the paramylon derivatives were continuously variable from hydrophilic to -phobic. Hence, esterification with various acyl groups may control the hydrophobicities of paramylon esters, enhancing their miscibilities with various hydrophobic organic solvents and resins.

Tailoring the crystal orientation of donor-acceptor (D-A) copolymers is vital for boosting the performance of optoelectronic devices. Despite recent advances in controlling the crystal orientation of D-A copolymers in films, the investigation into their aggregates in solution and the correlation between the solution aggregates and solid-state crystal orientation has been limited. Herein, an effective solvent additive strategy is reported for tuning solution aggregates and the consequent solid-state structures of poly{[N,N\'-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5\'-(2,2\'-bithiophene)} (P(NDI2OD-T2)). Specifically, the addition of 1-decanethiol (10-thiol) to the P(NDI2OD-T2) chloroform solution promoted the aggregation of P(NDI2OD-T2) chains because of the improved planarization of the backbones, which changed their crystal orientation in the film from coexisting edge-on and face-on to dominant edge-on when produced by drop-casting. The mechanism of this crystal orientation transformation is elucidated based on the interaction between 10-thiol and the side chains of P(NDI2OD-T2). The optical properties of P(NDI2OD-T2) films with different crystalline structures are closely correlated. Notably, the 10-thiol-enabled facile tailoring of the crystal orientation in P(NDI2OD-T2) can be readily applied to other D-A copolymers of interest. The findings of this study highlight a robust solvent additive strategy for regulating solution aggregates and crystal orientation in D-A copolymer films, which have applications in many optoelectronic devices.

The solubilization and thermodynamic analysis of isotretinoin (ITN) in eleven distinct green solvents, such as water, methyl alcohol (MeOH), ethyl alcohol (EtOH), 1-butyl alcohol (1-BuOH), 2-butyl alcohol (2-BuOH), ethane-1,2-diol (EG), propane-1,2-diol (PG), polyethylene glycol-400 (PEG-400), ethyl acetate (EA), Transcutol-HP (THP), and dimethyl sulfoxide (DMSO) was studied at several temperatures and a fixed atmospheric pressure. The equilibrium approach was used to measure the solubility of ITN, and the Apelblat, van’t Hoff, and Buchowski−Ksiazczak λh models were used to correlate the results. The overall uncertainties were less than 5.0% for all the models examined. The highest ITN mole fraction solubility was achieved as 1.01 × 10−1 in DMSO at 318.2 K; however, the least was achieved as 3.16 × 10−7 in water at 298.2 K. ITN solubility was found to be enhanced with an increase in temperature and the order in which it was soluble in several green solvents at 318.2 K was as follows: DMSO (1.01 × 10−1) > EA (1.73 × 10−2) > PEG-400 (1.66 × 10−2) > THP (1.59 × 10−2) > 2-BuOH (6.32 × 10−3) > 1-BuOH (5.88 × 10−3) > PG (4.83 × 10−3) > EtOH (3.51 × 10−3) > EG (3.49 × 10−3) > MeOH (2.10 × 10−3) > water (1.38 × 10−6). ITN−DMSO showed the strongest solute−solvent interactions when compared to the other ITN and green solvent combinations. According to thermodynamic studies, ITN dissolution was endothermic and entropy-driven in all of the green solvents tested. The obtained outcomes suggested that DMSO appears to be the best green solvent for ITN solubilization.

The interaction between the polymer and the materials in contact with it affects its applicability. This can be particularly important in applications such as packaging or controlled drug delivery systems. Because of these interactions, the adsorption and diffusion properties of polylactic acid (PLA) are important. The absorption capacity of different polylactic acid particles for different additives like essential oils (Thymus vulgaris, Melissa officinalis, and Foeniculum vulgare essential oils) was investigated depending on the concentration of the essential oil. The PLA microparticles were prepared by the solvent evaporation emulsification method. The prepared particles had a degree of crystallinity of 0.1% and 16.1%, respectively, according to the granules used. This affects the particles\' adsorption properties. The specific essential oil uptake of the more crystalline microparticles was on average 15% higher than that of the amorphous particles. The specific amount of essential oil adsorbed decreases with the decreasing concentration of essential oil in the solutions. We also investigated whether the amount of essential oil taken up was correlated with the solubility parameter of the essential oils. We concluded that the difference between the adsorption of the essential oils on the polymer was related to the essential oils\' Hansen solubility parameter.

This study examines the solubility and thermodynamics of febuxostat (FBX) in a variety of mono solvents, including “water, methanol (MeOH), ethanol (EtOH), isopropanol (IPA), 1-butanol (1-BuOH), 2-butanol (2-BuOH), ethylene glycol (EG), propylene glycol (PG), polyethylene glycol-400 (PEG-400), ethyl acetate (EA), Transcutol-HP (THP), and dimethyl sulfoxide (DMSO)” at 298.2−318.2 K and 101.1 kPa. The solubility of FBX was determined using a shake flask method and correlated with “van’t Hoff, Buchowski-Ksiazczak λh, and Apelblat models”. The overall error values for van’t Hoff, Buchowski-Ksiazczak λh, and Apelblat models was recorded to be 1.60, 2.86, and 1.14%, respectively. The maximum mole fraction solubility of FBX was 3.06 × 10−2 in PEG-400 at 318.2 K, however the least one was 1.97 × 10−7 in water at 298.2 K. The FBX solubility increased with temperature and the order followed in different mono solvents was PEG-400 (3.06 × 10−2) > THP (1.70 × 10−2) > 2-BuOH (1.38 × 10−2) > 1-BuOH (1.37 × 10−2) > IPA (1.10 × 10−2) > EtOH (8.37 × 10−3) > EA (8.31 × 10−3) > DMSO (7.35 × 10−3) > MeOH (3.26 × 10−3) > PG (1.88 × 10−3) > EG (1.31 × 10−3) > water (1.14 × 10−6) at 318.2 K. Compared to the other combinations of FBX and mono solvents, FBX-PEG-400 had the strongest solute-solvent interactions. The apparent thermodynamic analysis revealed that FBX dissolution was “endothermic and entropy-driven” in all mono solvents investigated. Based on these findings, PEG-400 appears to be the optimal co-solvent for FBX solubility.