False positives and false negatives in benzene biological monitoring.

Benzene is a commonly used industrial chemical that is a significant environmental pollutant. Occupational health specialists and industrial toxicologists are concerned with determining the exact amount of exposure to chemicals in the workplace. There are two main approaches to assess chemical exposure; air monitoring and biological monitoring. Air monitoring has limitations, which biological monitoring overcomes and could be used as a supplement to it. However, there are several factors that influence biological monitoring results. It would be possible to assess exposure more accurately if these factors were taken into account. This study aimed to review published papers for recognizing and discussing parameters that could affect benzene biological monitoring. Two types of effects can be distinguished: positive and negative effects. Factors causing positive effects will increase the metabolite concentration in urine more than expected. Furthermore, the parameters that decrease the urinary metabolite level were referred to as false negatives. From the papers, sixteen influential factors were extracted that might affect benzene biological monitoring results. Identified factors were clarified in terms of their nature and mechanism of action. It is also important to note that some factors influence the quantity and quality of the influence of other factors. As a result of this study, a decision-making protocol was developed for interpreting the final results of benzene biological monitoring.

Microextraction techniques for occupational biological monitoring: Basic principles, current applications and future perspectives.

The application of green microextraction techniques (METs) is constantly being developed in different areas including pharmaceutical, forensic, food and environmental analysis. However, they are less used in biological monitoring of workers in occupational settings. Developing valid extraction methods and analytical techniques for the determination of occupational indicators plays a critical role in the management of workers' exposure to chemicals in workplaces. Microextraction techniques have become increasingly important because they are inexpensive, robust and environmentally friendly. This study aimed to provide a comprehensive review and interpret the applications of METs and novel sorbents and liquids in biological monitoring. Future perspectives and occupational indicators that METs have not yet been developed for are also discussed.

Metabolomics for exposure assessment and toxicity effects of occupational pollutants: current status and future perspectives.

INTRODUCTION: Work-related exposures to harmful agents or factors are associated with an increase in incidence of occupational diseases. These exposures often represent a complex mixture of different stressors, challenging the ability to delineate the mechanisms and risk factors underlying exposure-disease relationships. The use of omics measurement approaches that enable characterization of biological marker patterns provide internal indicators of molecular alterations, which could be used to identify bioeffects following exposure to a toxicant. Metabolomics is the comprehensive analysis of small molecule present in biological samples, and allows identification of potential modes of action and altered pathways by systematic measurement of metabolites. OBJECTIVES: The aim of this study is to review the application of metabolomics studies for use in occupational health, with a focus on applying metabolomics for exposure monitoring and its relationship to occupational diseases. METHODS: PubMed, Web of Science, Embase and Scopus electronic databases were systematically searched for relevant studies published up to 2021. RESULTS: Most of reviewed studies included worker populations exposed to heavy metals such as As, Cd, Pb, Cr, Ni, Mn and organic compounds such as tetrachlorodibenzo-p-dioxin, trichloroethylene, polyfluoroalkyl, acrylamide, polyvinyl chloride. Occupational exposures were associated with changes in metabolites and pathways, and provided novel insight into the relationship between exposure and disease outcomes. The reviewed studies demonstrate that metabolomics provides a powerful ability to identify metabolic phenotypes and bioeffect of occupational exposures. CONCLUSION: Continued application to worker populations has the potential to enable characterization of thousands of chemical signals in biological samples, which could lead to discovery of new biomarkers of exposure for chemicals, identify possible toxicological mechanisms, and improved understanding of biological effects increasing disease risk associated with occupational exposure.

Simultaneous removal of fluoride and nitrate from synthetic aqueous solution and groundwater by the electrochemical process using non-coated and coated anode electrodes: A human health risk study.

Co-presence of fluoride (F-) and nitrate (NO3-) in water causes numerous health complications. Thus, they should be eliminated by an appropriate method like the EC process. In this research, simultaneous removal of F- and NO3- from synthetic aqueous solution and groundwater has been considered by the EC technique under operational parameters like anode materials (un-coated (Al and Fe) and synthesized coated (Ti/TiRuSnO2 and Ti/PbO2)), cathode materials (Cu, St, and Gr), current density (12, 24, and 36 mA/cm2), inter-electrode distance (0.5, 1, and 2 cm), pH (5.5, 7, and 8.5), NaCl concentrations (0.5, 1, and 1.5 g/L), electrolysis time (15, 30, 45, 60, 90, and 120 min), NO3- concentrations (75, 150, and 225 mg/L), and F- concentrations (2, 4, 6, and 8 mg/L) for the first time in this research. The results proved that Al as non-coated anode and Cu as cathode electrodes were more effective in the co-removal of F- and NO3-. The maximum removal efficiencies of 94.19 and 95% were observed at the current density of 36 mA/cm2, 1 cm of inter-electrode distance, pH 7, 1 g/L of NaCl, and 90 min electrolysis time by Al-Cu electrode for F- (2 mg/L) and NO3- (75 mg/L), respectively. The higher efficiency of Al-Cu electrodes was due to the simultaneous occurrence of electrocoagulation, electroreduction, and electrooxidation processes. Al-Cu electrode application considerably diminished f- and NO3- concentrations in the groundwater. Health risk assessment proved that HQ of F- was significantly decreased after treatment by the Al-Cu electrode. Thus, the EC process using an appropriate and effective electrode is a promising technique for treating aqueous solutions containing F- and NO3-.

Evaluating the effects of dark chocolate formulated with micro-encapsulated fermented garlic extract on cardio-metabolic indices in hypertensive patients: A crossover, triple-blind placebo-controlled randomized clinical trial.

This study aimed to investigate the health-related effects of microencapsulated fermented garlic extract (FGE) containing dark chocolate in hypertensive adults. For this purpose, 36 hypertensive adults (15 males vs. 21 females) were randomized to receive the FGE (5 g/day) dark chocolate containing 650 mg of FGE powder or the placebo. Intervention periods lasted for 6 weeks and were separated by a 3-week wash-out period. The response variables included blood pressure, anthropometric indices, lipid profile, and inflammatory and oxidative stress indices. Statistical analyses were performed using the Pkcross procedure, and Cohen's d was estimated for all response variables. There was no significant inter-period difference between the mean changes of body weight, waist circumference, and body mass index (BMI). Furthermore, no significant change was confirmed in participants' blood pressure, triglycerides, total cholesterol, low-density lipoprotein (LDL), high-density lipoprotein (HDL), very low-density lipoprotein (VLDL), serum homocysteine, high-sensitive c-reactive protein (hs-CRP), malondialdehyde (MDA), and total antioxidant capacity (TAC). It seems that the dose of FGE used in this study was not sufficient to cause any significant changes in the outcomes. Therefore, further studies with dose-response designs and longer durations are recommended.

Evaluation of oxidative stress and biochemical biomarkers, and psychological parameters in cement plant workers.

The cement industry is one of the main world industries with exposure to a wide range of hazardous chemical and physical occupational agents that may increase free radicals and lead to disease. The aim of this study was to evaluate oxidative stress, biochemical markers, and psychological parameters among cement plant workers. In this cross-sectional study, 40 workers exposed to cement and 40 office employees were selected as the exposed and non-exposed groups, respectively. Exposure to cement dust, silica, and noise were, respectively, assessed using the NIOSH 0600, NIOSH 7601, and noise dosimetry methods. Oxidative stress biomarkers including malondialdehyde (MDA), superoxide dismutase (SOD), catalase (CAT), total antioxidant capacity (TAC), and biochemical parameters were measured in the serum of all participants. Depression, anxiety, and stress were assessed by the Depression Anxiety Stress Scales (DASS-21) questionnaire. The results demonstrated that the level of MDA as a marker of oxidative stress was significantly higher in the exposed group. The level of antioxidant enzymes including SOD and CAT were also significantly higher in the exposed group. The level of TAC was lower in the exposed group, but the difference was not statistically significant. The levels of alkaline phosphatase (ALP), aspartate transaminase (AST), and the scores of depression and stress were also significantly higher in the exposed group. According to our results, noise, cement dust, and silica exposure were associated with oxidative stress, and this may be one of the mechanisms in which they adversely affect liver function and mental health.

In-syringe ionic liquid-dispersive liquid-liquid microextraction coupled with HPLC for the determination of trans,trans-muconic acid in human urine sample.

trans,trans-Muconic acid has been widely used as a biomarker in biological monitoring of benzene-exposed workers during routine occupational health services. In the present study, a novel microextraction technique, in-syringe ionic liquid-dispersive liquid-liquid microextraction, was implemented for preconcentration of trans,trans-muconic acid followed by analytical determination by high-performance liquid chromatography with ultraviolet detection. Moreover, the important variables affecting the performance of applied microextraction technique including needle diameter, volume of the spiked sample, volume of the ionic liquid, salt addition, rotation speed of centrifugation, centrifuge time, and ultrasonic time were optimized by experimental design. A good linear relationship was observed at the range of 0.032-10 µg/mL between the peak area and the concentration levels (R2  = 0.9997). The limit of detection and extraction recovery for trans,trans-muconic acid were 0.011 µg/mL and >96.2%, respectively. This method provided easy and rapid analysis of low amounts of trans,trans-muconic acid in human urine with simple equipment.

Photocatalytic degradation of 2,4-dichlorophenoxyacetic acid from aqueous solutions by Ag3PO4/TiO2 nanoparticles under visible light: kinetic and thermodynamic studies.

Between the countless chemical substances applied in agriculture, 2,4-dichlorophenoxyacetic acid (2,4-D) herbicide is considered as a toxic and carcinogenic pollutant which is difficult to remove from water due to its biological and chemical stability and high solubility. The goal of this study was photocatalytic degradation of 2,4-D, using Ag3PO4/TiO2 nanoparticles under visible light. The Ag3PO4/TiO2 nanoparticles were characterized using XRD, FESEM and EDS analysis to investigate its crystal structure and elemental compounds. The effect of operating parameters such as pH, contact time, catalyst dose, and initial concentration of herbicide on the efficiency of the process was studied. Increasing the pH and initial concentration of herbicide led to the reduction of the efficiency of removing the herbicide, while increasing contact time and catalyst dose increased the efficiency. The best result (98.4% removal efficiency) was achieved at pH = 3, 1 g/L catalyst dose, 60 min contact time, and 10 mg/L initial concentration of 2,4-D. According to the results, 2,4-D removal efficiency with Ag3PO4/TiO2 photocatalyst reached 96.1% from 98.4% after 5 cycles of reaction. The pseudo-first-order kinetics was the best fit for the 2,4-D degradation by Ag3PO4/TiO2 with correlation coefficients (R2 = 0.9945). The results demonstrated that the photocatalytic process using Ag3PO4/TiO2 nanoparticles in the presence of visible light had a relatively good efficiency in removing 2,4-D. Moreover, Ag3PO4/TiO2 can be used as a reusable photocatalyst for the degradation of such toxins from polluted water and wastewater.

Assessment of respiratory exposure to cypermethrin among farmers and farm workers of Shiraz, Iran.

Cypermethrin, a member of the synthetic pyrethroids group, is a popular insecticide used to eliminate a broad range of common bugs in agricultural lands and households. However, studies of farmers' exposure to this insecticide are limited. The present study aimed to measure the respiratory exposure to cypermethrin among farmers and farm workers of Shiraz, as one of the biggest cities in Fars province, Iran. Totally, nine target regions were selected, where 42 individual samples were taken using XAD-2 sorbents and were analyzed by gas chromatography-electron capture detector (GC-ECD). This is the first study on farmers' exposure to insecticides during spraying in Iran. The average concentration of cypermethrin vapor in farmers' respiratory area during spraying was 0.982 ± 0.421 mg/m3, which was lower than the permitted threshold value for cypermethrin recommended by the Occupational Safety and Health Administration (OSHA). The mean time-weighted average (TWA) was also evaluated in two distinct occupational groups (tree operators and field operators). The exposure was significantly higher in tree operators than in field operators. A direct correlation was also found between the height of the workers and the amount of cypermethrin (Spearman's r = 0.555). Findings support that farm workers' respiratory exposure to cypermethrin was within the permissible range, but this situation cannot guarantee workers' safety. Total respiratory exposure and skin exposure studies are recommended in future research.

Association between genotoxic properties of inhalation anesthetics and oxidative stress biomarkers.

Exposure to inhalation anesthetics (IAs) has been associated with DNA damage as reflected in the increased frequency of micronuclei (MN) and chromosomal aberrations (CAs). The present study was undertaken to ascertain whether there was any correlation between increased MN and CA and the extent of oxidative stress as well as the antioxidant status of a group of operating room personnel exposed to a mixture of IAs, including nitrous oxide, isoflurane, and sevoflurane. In this cross-sectional study, 60 operating room personnel (exposed group) in whom the frequencies of MN and CA had already been shown to be significantly higher than those of a referent group, as well as 60 unexposed nurses, were studied. Venous blood samples were taken from all participants, and malondialdehyde (MDA) levels as an index of oxidative stress (OS) and the activity of superoxide dismutase (SOD) and levels of total antioxidant capacity (TAC) as indices of antioxidant status were measured. The level of TAC (1.76 ± 0.59 mM vs. 2.13 ± 0.64 mM, p = 0.001) and the activity of SOD (11.22 ± 5.11 U/ml vs. 13.36 ± 4.12 U/ml, p = 0.01) were significantly lower, while the mean value of MDA was significantly higher (2.46 ± 0.66 µM vs. 2.19 ± 0.68 µM, p = 0.03) in the exposed group than in the nonexposed group. After adjusting for potential confounders, there were statistically significant associations between exposure to IAs, gender, SOD, and TAC with MN frequency and between exposure to IAs and SOD with numbers of CA. The findings of the present study indicated that exposure to IAs was associated with OS, and this, in turn, may be causally linked with DNA damage.

Quantitative sequence-activity modeling of ACE peptide originated from milk using ACC-QTMS amino acid indices.

Up to now, numerous peptides/hydrolysates derived from casein and whey protein have shown angiotensin-I-converting enzyme (ACE) inhibitory. In this research, quantum topological molecular similarity (QTMS) indices of amino acids were utilized in quantitative sequence-activity modeling (QSAM) to predict the activity of a set of milk-driven peptides with ACE inhibition. Since the derived peptides have not the same number of residues, we overcame this issue by auto cross covariance (ACC) methodology. Then, some QSAMs were built to predict the pIC50 value of ACE peptides derived from Bovine Casein and Whey. The model established an acceptable relationship between the selected variables and the pIC50 of the peptides. To estimate the performance of the developed models, casein and whey proteins from human, goat, bovine and sheep were virtually broken by trypsin and chymotrypsin enzymes and the ACE activity of the resultant virtual peptides were predicted and some new ACE peptides were proposed.

Quantitative structure-activity relationship to predict the anti-malarial activity in a set of new imidazolopiperazines based on artificial neural networks.

BACKGROUND: After years of efforts on the control of malaria, it remains as a most deadly infectious disease. A major problem for the available anti-malarial drugs is the occurrence of drug resistance in Plasmodium. Developing of new compounds or modification of existing anti-malarial drugs is an effective approach to face this challenge. Quantitative structure activity relationship (QSAR) modelling plays an important role in design and modification of anti-malarial compounds by estimation of the activity of the compounds. METHODS: In this research, the QSAR study was done on anti-malarial activity of 33 imidazolopiperazine compounds based on artificial neural networks (ANN). The structural descriptors of imidazolopiperazine molecules was used as the independents variables and their activity against 3D7 and W2 strains was used as the dependent variables. During modelling process, 70% of compound was used as the training and two 15% of imidazolopiperazines were used as the validation and external test sets. In this work, stepwise multiple linear regression was applied as the valuable selection and ANN with Levenberg-Marquardt algorithm was utilized as an efficient non-linear approach to correlate between structural information of molecules and their anti-malarial activity. RESULTS: The sufficiency of the suggested method to estimate the anti-malarial activity of imidazolopiperazine compounds at two 3D7 and W2 strains was demonstrated using statistical parameters, such as correlation coefficient (R2), mean square error (MSE). For instance R2train = 0.947, R2val = 0.959, R2test = 0.920 shows the potential of the suggested model for the prediction of 3D7 activity. Different statistical approaches such as and applicability domain (AD) and y-scrambling was also showed the validity of models. CONCLUSION: QSAR can be an efficient way to virtual screening the molecules to design more efficient compounds with activity against malaria (3D7 and W2 strains). Imidazolopiperazines can be good candidates and change in the structure and functional groups can be done intelligently using QSAR approach to rich more efficient compounds with decreasing trial-error runs during synthesis.

Studies on influence of process parameters on simultaneous biodegradation of atrazine and nutrients in aquatic environments by a membrane photobioreactor.

A Lab scale algal-bacterial membrane photobioreactor (MPBR) was designed and operated under 12-h light and 12-h dark conditions with a light intensity of 8000lx, in order to investigate the effects of initial concentrations of atrazine, carbon concentration, and hydraulic retention time on the ability of this photobioreactor in simultaneous removal of atrazine and nutrients in the continuous mode. The removal efficiencies of atrazine (ATZ), chemical oxygen demand (COD), phosphorus (PO43--P) and nitrogen (NOx) in optimum condition was more than 95%, 99%, 98% and 97% when the maximum removal rates were 9.5 × 10-3, 99.231, 11.773 and 7.762mg/L-day, respectively. Results showed that the quality of the effluent was reduced by the increase of atrazine concentration. The outcomes on the hydraulic and toxic shocks indicated that the system has a relatively good resistance to the shocks and can return to the stable conditions. Microalgae showed a great deal of interest and capability in cultivating and attaching to the surface of the membrane and bioreactor, and the total biomass accumulated in the system was greater than 6g/L. The kinetic coefficients of atrazine removal were also studied using various kinetic models. The maximum atrazine removal rate was determined by the modified Stover-Kincannon model. The results approved the ability of the MPBR reactor in wastewater treatment and microalgae cultivation and growth. The decline of atrazine concentration in this system could be attributed to the algal-bacterial symbiosis and co-metabolism process. Accordingly, the MPBR reactor is a practical, simple, economical and therefore suitable process for simultaneous biodegradation of chlorinated organic compounds and nutrients removal from aquatic environments.

Toxic effects of subacute inhalation exposure to trichloroethylene on serum lipid profile, glucose and biochemical parameters in Sprague-Dawley rats.

The current study evaluated the inhalation toxicity of trichloroethylene (TCE) at 0, 10, 100, 250 and 400 ppm in Sprague-Dawley rats for 10 day period, because the subacute inhalation toxicity of TCE on serum lipid profile, glucose and some biochemical parameters has not been previously reported. TCE vapors were generated using the dynamic generation system based on evaporation method in the exposure chamber. On the basis of the results, mean serum low-density lipoprotein (LDL) and albumin (ALB) decreased significantly in all the groups exposed to TCE compared with the control group (p < .005), but there was a significant increase for parameters: fasting blood glucose (FBG) and alkaline phosphatase (ALP) (p < .005). Rats exposed to 400 ppm TCE showed a significant decrease in serum cholesterol (CHOL) and protein (Pr) compared with the control group (p < .005). A negative relationship was found between triglycerides (TG), very low density lipoprotein (VLDL), CHOL, LDL, Pr, ALB and urea levels and the subacute exposure to concentrations of TCE (R2 = -0.26, p < .05), but there was a direct correlation for parameters FBG, ALP and alanine aminotransferase (ALT) (R2 = 0.42, p < .05). In conclusion, studies with Sprague-Dawley rats demonstrated that subacute inhalation exposure to TCE (≥ 100 PPM) is associated with biochemical and lipotoxicity in the form of decreased serum ALB and LDL and raised ALP and glucose levels. The present study also provides additional evidence relating to decreased serum CHOL and Pr after subacute inhalation exposure to 400 ppm TCE.

Evaluation of kenaf fibers as moving bed biofilm carriers in algal membrane photobioreactor.

In this lab-scale study, the feasibility of using kenaf fibers as moving bed biofilm carriers in hybrid microalgal membrane photobioreactors (HMPBR) in organic matter and atrazine elimination from real secondary effluent was evaluated. For evaluating the kinetics of biofilm substrate consumption, an experimental model was proposed. Inoculation of wastewater samples with free carriers resulted in the greater removal of target pollutants. Removal efficiency of atrazine and chemical oxygen demand (COD) increased to 27% and 16%, with respect to the control, respectively. The total biomass accumulation in HMPBR exceeded 5g/L, and the microalgae tended to aggregate and attached to biofilm carriers. The removal efficiency of HMPBR improved significantly via inoculation of kenaf fiber carriers with bioremediation microalgal strains (p < 0.01). A lower stabilization ratio (VSS/TSS) was also recorded. The biomass in HMPBR included more lipids and carbohydrates. The results revealed that kenaf fibers could improve and upgrade the biological activity of different wastewater treatment applications, considering the great potential of biofilm carriers and their effluent quality.

Biodegradation of atrazine from wastewater using moving bed biofilm reactor under nitrate-reducing conditions: A kinetic study.

In this study employed an anoxic moving bed biofilm reactor (AnMBBR) to evaluate the effects of hydraulic and toxic shocks on performance reactor. The results indicated a relatively good resistance of system against exercised shocks and its ability to return to steady-state conditions. In optimal conditions when there was the maximum rate of atrazine and soluble chemical oxygen demand (COD) removal were 74.82% and 99.29% respectively. Also, atrazine biodegradation rapidly declines in AnMBBR from 74% ±â€¯0.05 in the presence of nitrate to 9.12% only 3 days after the nitrate was eliding from the influent. Coefficients kinetics was studied and the maximum atrazine removal rate was determined by modified Stover & Kincannon model (Umax = 9.87 gATZ/m3d). Results showed that AnMBBR is feasible, easy, affordable, so suitable process for efficiently biodegrading toxic chlorinated organic compounds such as atrazine. Also, its removal mechanism in this system is co-metabolism.

Simultaneous removal of atrazine and organic matter from wastewater using anaerobic moving bed biofilm reactor: A performance analysis.

In this study, an anaerobic moving bed biofilm reactor (AMBBR) was designed to biodegrade atrazine under mesophilic (32 °C) condition and then it was evaluated for approximately 1 year. After biofilm formation, acclimation, and enrichment of microbial population within the bioreactor, the effect of various operation conditions such as changes in the concentration of influent atrazine and sucrose, hydraulic retention time (HRT), and salinity on the removal of atrazine and chemical oxygen demand (COD) were studied. In optimum conditions, the maximum removal efficiency of atrazine and COD was 60.5% and 97.4%, respectively. Various models were developed to predict the performance of atrazine removal as a function of HRT during continuous digestion. Also, coefficients kinetics was studied and the maximum atrazine removal rate was determined by Stover - Kincannon model (rmax = 0.223 kgATZ/m3d). Increasing salinity up to 20 g/L NaCl in influent flow could inhibit atrazine biodegradation process strongly in the AMBBR reactor; whereas, the reactor could tolerate the concentrations less than 20 g/L easily. Results showed that AMBBR is feasible, easy, affordable, so suitable process for efficiently biodegrading toxic chlorinated organic compounds such as atrazine. There was no accumulation of atrazine in the biofilm and the loss of atrazine in the control reactor was negligible; this shows that atrazine removal mechanism in this system was due to co-metabolism.

Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albumin.

Ligand binding studies on human serum albumin (HSA) are crucial in determining the pharmacological properties of drug candidates. Here, two representatives of coumarin-chalcone hybrids were selected and their binding mechanism was identified via thermodynamics techniques, curve resolution analysis and computational methods at molecular levels. The binding parameters were derived using spectroscopic approaches and the results point to only one pocket located near the Trp214 residue in subdomain IIA of HSA. The protein tertiary structure was altered during ligand binding and formed an intermediate structure to create stronger ligand binding interactions. The best binding mode of the ligand was initially estimated by docking on an ensemble of HSA crystallographic structures and by molecular dynamics (MD) simulations. Per residue interaction energies were calculated over the MD trajectories as well. Reasonable agreement was found between experimental and theoretical results about the nature of binding, which was dominated by hydrogen bonding and van der Waals contributions.

Evaluation of long-heating kinetic process of edible oils using ATR-FTIR and chemometrics tools.

Long thermal oxidative kinetic and stability of four different edible oils (colza, corn, frying, sunflower) from various brands were surveyed with the use of attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) combined with multivariate curve resolution-alternative least square (MCR-ALS). Sampling from the heated oils (at 170 °C) was performed each 3 h during a 36-h period. Changes in the ATR-FTIR spectra of the oil samples in the range of 4000-550 cm-1 were followed as a function of heating time. MCR-ALS was utilized to resolve the concentration and spectral profiles of three detected kinetic components. Three variations in resolved concentration profiles were related to the thermal-deduction of triacylglycerol of unsaturated acid, appearance of hydroperoxides form of triacylglycerols and generation of secondary oxidation products. The kinetic profiles of these species were dependent on the type of oil. The proposed method can define a new way to monitor the oils' quality.

Quantitative sequence-activity modeling of antimicrobial hexapeptides using a segmented principal component strategy: an approach to describe and predict activities of peptide drugs containing L/D and unnatural residues.

The treatment of infections caused by multi-drugs resistant bacteria and fungi is a particular challenge. Whereas cationic antimicrobial peptides (CAPs) are considered as promising drug candidates for treatment of such superbugs, recent studies have focused on design of those peptides with increased bioavailability and stability against proteases. In between, applications of the quantitative structure-activity relationship (QSAR) studies which provide information on activities of CAPs based on descriptors for each individual amino acid are inevitable. However, the satisfactory results derived from a QSAR model depend highly on the choice of amino acid descriptors and the mathematical strategy used to relate the descriptors to the CAPs' activity. In this study, the quantitative sequence-activity modeling (QSAM) of 60 CAPs derived from O-W-F-I-F-H(1-Bzl)-NH2 sequence which showed excellent activities against a broad range of hazardous microorganisms: e.g., MRSA, MRSE, E. coli and C. albicans, is discussed. The peptides contained natural and non-natural amino acids (AAs) of the both isomers D and L. In this study, a segmented principal component strategy was performed on the structural descriptors of AAs to extract AA's indices. Our results showed that constructed models covered more than 82, 94, 80 and 78 % of the cross-validated variance of C. albicans, MRSA, MRSE and E. coli data sets, respectively. The results were also used to determine the important and significant AAs which are important in CAPs activities. According to the best of our knowledge, it is the first successful attempt in the QSAM studies of peptides containing both natural and non-natural AAs of the both L and D isomers.