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ANN modeling of the penetration across a polydimethylsiloxane membrane from theoretically derived molecular descriptors

Agatonovic-Kustrin S, Beresford R, Yusof AP

J Pharm Biomed Anal, 2001 Sep;26(2):241-54.
PMID: 11470201

A quantitative structure-permeability relationship was developed using Artificial Neural Network (ANN) modeling to study penetration across a polydimethylsiloxane membrane. A set of 254 compounds and their experimentally derived maximum steady state flux values used in this study was gathered from the literature. A total of 42 molecular descriptors were calculated for each compound. A genetic algorithm was used to select important molecular descriptors and supervised ANN was used to correlate selected descriptors with the experimentally derived maximum steady-state flux through the polydimethylsiloxane membrane (log J). Calculated molecular descriptors were used as the ANN's inputs and log J as the output. Developed model indicates that molecular shape and size, inter-molecular interactions, hydrogen-bonding capacity of drugs, and conformational stability could be used to predict drug absorption through skin. A 12-descriptor nonlinear computational neural network model has been developed for the estimation of log J values for a data set of 254 drugs. Described model does not require experimental parameters and could potentially provide useful prediction of membrane penetration of new drugs and reduce the need for actual compound synthesis and flux measurements.

Matched MeSH terms: Silicones/chemistry*
Determination of volatile organic compounds pollution sources in malaysian drinking water using multivariate analysis

Soh SC, Abdullah MP

Environ Monit Assess, 2007 Jan;124(1-3):39-50.
PMID: 16967208

A field investigation was conducted at all water treatment plants throughout 11 states and Federal Territory in Peninsular Malaysia. The sampling points in this study include treatment plant operation, service reservoir outlet and auxiliary outlet point at the water pipelines. Analysis was performed by solid phase micro-extraction technique with a 100 microm polydimethylsiloxane fibre using gas chromatography with mass spectrometry detection to analyse 54 volatile organic compounds (VOCs) of different chemical families in drinking water. The concentration of VOCs ranged from undetectable to 230.2 microg/l. Among all of the VOCs species, chloroform has the highest concentration and was detected in all drinking water samples. Average concentrations of total trihalomethanes (THMs) were almost similar among all states which were in the range of 28.4--33.0 microg/l. Apart from THMs, other abundant compounds detected were cis and trans-1,2-dichloroethylene, trichloroethylene, 1,2-dibromoethane, benzene, toluene, ethylbenzene, chlorobenzene, 1,4-dichlorobenzene and 1,2-dichloro - benzene. Principal component analysis (PCA) with the aid of varimax rotation, and parallel factor analysis (PARAFAC) method were used to statistically verify the correlation between VOCs and the source of pollution. The multivariate analysis pointed out that the maintenance of auxiliary pipelines in the distribution systems is vital as it can become significant point source pollution to Malaysian drinking water.

Matched MeSH terms: Silicones/chemistry
Evaluation of a magnetic activated charcoal modified with non-ionic silicone surfactant as a new magnetic solid phase extraction sorbent with triazine herbicides as model compounds in selected milk and rice samples

Mohd NI, Gopal K, Raoov M, Mohamad S, Yahaya N, Lim V, et al.

Talanta, 2019 May 01;196:217-225.
PMID: 30683354 DOI: 10.1016/j.talanta.2018.12.043

The non-ionic silicone surfactant (OFX 0309) has been applied in cloud point extraction for the extraction of triazine herbicides in food samples. Evidence has shown that the non-ionic silicone surfactant demonstrated a good performance as an extractor toward triazine herbicides. In this present study, OFX 0309 surfactant was combined with activated charcoal (AC) due to their valuable properties. Activated charcoal modified with non-ionic silicone surfactant coated with magnetic nanoparticles (AC-OFX MNPs) was synthesized and characterized by FT-IR, VSM, SEM, TEM and BET. This novel material was applied as a magnetic adsorbent for the pre-concentration and separation of triazine herbicides due to hydrophobic interaction between polysiloxane polyether of OFX 0309 surfactant and triazine herbicides. Under optimal conditions, the proposed magnetic solid phase extraction method using AC-OFX MNPs adsorbent was applied to extract triazine herbicides from selected milk and rice samples using high performance liquid chromatography coupled with diode array detector. The validation method revealed a good linearity (1 - 500 μg L-1) with the coefficient of determination (R2) in the range of 0.992-0.998 for the samples. The limits of detection (LOD) of the developed method were 0.04 - 0.05 µg L-1 (milk sample) and 0.02 - 0.05 µg L-1 (rice sample). The limits of quantification (LOQ) were 0.134 - 0.176 µg L-1 (milk sample) and 0.075 - 0.159 µg L-1 (rice sample). The recoveries of the triazine compounds ranged from 81% to 109% in spiked milk samples and from 81% to 111% in spiked rice samples, with relative standard deviations (RSD) values lower than 13.5% and 12.1% for milk and rice samples, respectively. To the best of our knowledge, this is the first study that have investigated the use of magnetic nanoparticles coated activated charcoal modified with OFX 0309 surfactant for pretreatment of triazine herbicides in food samples analysis for simultaneous separation of organic pollutants.

Matched MeSH terms: Silicones/chemistry*
Optimization of headspace solid-phase microextraction for the determination of pesticide residues in vegetables and fruits

Chai M, Tan G, Lal A

Anal Sci, 2008 Feb;24(2):273-6.
PMID: 18270422

A headspace solid-phase microextraction method has been developed for the determination of 8 pesticides in vegetables and fruits by using gas chromatography with an electron capture detector. Two types of fibers (polyacrylate, 85 microm and polydimethylsiloxane, 100 microm) have been assayed and compared. The main factors: extraction and desorption parameters, ionic strength, and the effects of dilution and organic solvents, were studied and optimized. The optimized procedures resulted in more than 80% recovery for all the investigated vegetable and fruit samples with RSD values below 10%.

Matched MeSH terms: Silicones/chemistry
Fulltext Development of controlled release silicone adhesive-based mupirocin patch demonstrates antibacterial activity on live rat skin against Staphylococcus aureus

David SR, Malek N, Mahadi AH, Chakravarthi S, Rajabalaya R

Drug Des Devel Ther, 2018;12:481-494.
PMID: 29563773 DOI: 10.2147/DDDT.S146549

Background: Peritonitis is the most serious complication of peritoneal dialysis. Staphylococcus aureus infections could lead to peritonitis which causes reversal of peritoneal dialysis treatment back to hemodialysis. The aim of this study was to develop a controlled release silicone adhesive-based mupirocin patch for prophylactic effect and analyze its antibacterial effectiveness against S. aureus.
Methods: The matrix patches were prepared by using different polymers, with and without silicone adhesive, dibutyl sebacate and mupirocin. The patches were characterized for mechanical properties, drug content, moisture content, water absorption capacity and Fourier transform infrared spectrum. In vitro release studies were performed by using Franz diffusion cell. In vitro disk diffusion assay was performed on the Mueller-Hinton Agar plate to measure the zone of inhibition of the patches. The in vivo study was performed on four groups of rats with bacterial counts at three different time intervals, along with skin irritancy and histopathologic studies.
Results: The patches showed appropriate average thickness (0.63-1.12 mm), tensile strength (5.08-10.08 MPa) and modulus of elasticity (21.53-42.19 MPa). The drug content ranged from 94.5% to 97.4%, while the moisture content and water absorption capacities at two relative humidities (75% and 93%) were in the range of 1.082-3.139 and 1.287-4.148 wt%, respectively. Fourier transform infrared spectra showed that there were no significant interactions between the polymer and the drug. The highest percentage of drug release at 8 hours was 47.94%. The highest zone of inhibition obtained was 28.3 mm against S. aureus. The in vivo studies showed that the bacterial colonies were fewer at 1 cm (7×101 CFU/mL) than at 2 cm (1.3×102 CFU/mL) over a 24-hour period. The patches were nonirritant to the skin, and histopathologic results also showed no toxic or damaging effects to the skin.
Conclusion: The in vitro and in vivo studies indicated that controlled release patches reduced the migration of S. aureus on the live rat skin effectively, however, a longer duration of study is required to determine the effectiveness of the patch on a suitable peritonitis-induced animal model.

Matched MeSH terms: Silicones/chemistry