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The aim of this study was to investigate the effects of aqueous leaf extract of Ageratum conyzoides on spray-paint-induced injury in the lungs of adult Wistar rats. The 30 adult Wistar rats weighing between 250g and 280g that were used in this research were divided into 5 groups of six 6 rats per group. The haematological outcome showed that spray paint caused some derangements in haematolodical parameters especially lymphocytes, monocytes, granulocytes and platelets. Histologically, interstitial haemorrhage, pulmonary edema, and activation of lymphoid tissue were observed in the rat treated with spray paint only. Ageratum conyzoides shrunk the local activated immune system and the florid-activated broncho-alveolar aggregates of the immune system in the Ageratum conyzoides treated rats. In conclusion, Ageratum conyzoides has ameliorative effects against spray-paint-induced injury in the lungs of Wistar rats and its effect is inversely proportional to dosage. It is more potent at low doses. [ABSTRACT FROM AUTHOR]

The aim of this study was to investigate the effects of aqueous leaf extract of Ageratum conyzoides on spray-paint-induced injury in the lungs of adult Wistar rats. The 30 adult Wistar rats weighing between 250g and 280g that were used in this research were divided into 5 groups of six 6 rats per group. The haematological outcome showed that spray paint caused some derangements in haematolodical parameters especially lymphocytes, monocytes, granulocytes and platelets. Histologically, interstitial haemorrhage, pulmonary edema, and activation of lymphoid tissue were observed in the rat treated with spray paint only. Ageratum conyzoides shrunk the local activated immune system and the florid-activated broncho-alveolar aggregates of the immune system in the Ageratum conyzoides treated rats. In conclusion, Ageratum conyzoides has ameliorative effects against spray-paint-induced injury in the lungs of Wistar rats and its effect is inversely proportional to dosage. It is more potent at low doses.

Methyl isocyanate (CH3NCO) is an important agricultural and industrial precursor and emission from wildfires. In this paper, we study thermodynamic, kinetic and mechanistic approach of CH3NCO with OH radical and Cl atom using M06-2X level in combination with 6-311++G(d,p) basis set, and corrected by relatively accurate the single point CCSD(T) method. The rate constants of the title reactions are calculated in the temperature range of 200 and 400 K. The reactions exhibit a positive temperature depending on rate constants and fitted to the three-parameter Arrhenius expressions: kOH = 2.76 × 10−19 T2.65 exp[−486/T] and kCl = 3.51 × 10−18 T2.28 exp[95/T] with Wigner's and kOH = 4.95 × 10−19 T2.57 exp[−504/T] and kCl = 1.20 × 10−17 T2.11 exp[63/T] with Eckart's tunnelling corrections between 200 and 400 K. The calculated rate constants for the CH3NCO + OH/Cl reaction are in very good agreement with the previously reported experimental values. Thermochemical data (ΔH°298 K and ΔG°298 K) illustrate the feasibility and spontaneity of the title reactions. The atmospheric degradation mechanism of CH3NCO is discussed. The OH/Cl-driven tropospheric lifetimes and global warming potential (GWP) for CH3NCO were calculated. It was concluded that CH3NCO existed in the Earth's atmosphere for a few days and its GWP is not significantly large. The ozone formation potential of CH3NCO was also reported in this work. [ABSTRACT FROM AUTHOR]

A simple environmentally friendly one-step synthetic procedure was developed for S- and N-methylcarbamoylation of amino acids and their derivatives in buffered aqueous solutions. N-Succinimidyl N-methylcarbamate (SNMC) and N,S-dimethylthiocarbamate (DMTC) were used as synthetic equivalents to replace highly hazardous methyl isocyanate (MIC). SNMC reacted rapidly in both S- and N-methylcarbamoylations affording nearly quantitative conversions (>97 %) of all tested compounds after 2–3 h at 50 °C at pH 8.2 and 9.5–10 for S- and N-methylcarbamoylations, respectively. Under the same conditions, DMTC reacted more slowly (48 h for N-methylcarbamoylations) but with some polar amino acids it provided products of higher purity than SNMC. Similarly, N-trideuteriomethyl-S-methylthiocarbamate (DMTC-d3) was used to synthesize Nα- and Nε-trideuteriomethylcarbamoyl derivatives of valine and lysine, respectively. Prepared compounds will be used in toxicological research as authentic standards in the analyses for protein adducts derived from MIC or its metabolic precursor, N,N-dimethylformamide. [ABSTRACT FROM AUTHOR]

Various astrophysical relevant molecules obeying the empirical formula C2H3NO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters are provided for four isomers: methyl isocyanate (CH3NCO), methyl cyanate (CH3OCN), methyl fulminate (CH3ONC), and acetonitrile N-oxide (CH3CNO). A CH3CON transition state is inspected. A variational procedure is employed to explore the far infrared region because some species present non-rigidity. Second order perturbation theory is used for the determination of anharmonic frequencies, rovibrational constants, and to predict Fermi resonances. Three species, methyl cyanate, methyl fulminate, and CH3CON, show a unique methyl torsion hindered by energy barriers. In methyl isocyanate, the methyl group barrier is so low that the internal top can be considered a free rotor. On the other hand, acetonitrile N-oxide presents a linear skeleton, C3ν symmetry, and free internal rotation. Its equilibrium geometry depends strongly on electron correlation. The remaining isomers present a bend skeleton. Divergences between theoretical rotational constants and previous parameters fitted from observed lines for methyl isocyanate are discussed on the basis of the relevant rovibrational interaction and the quasi-linearity of the molecular skeleton. [ABSTRACT FROM AUTHOR]

Methyl isocyanate (MIC) is a toxic chemical found in many commercial, industrial, and agricultural processes, and was the primary chemical involved in the Bhopal, India disaster of 1984. The atmospheric environmental chemical reactivity of MIC is relatively unknown with only proposed reaction channels, mainly involving OH-initiated reactions. The gas-phase degradation reaction pathways of MIC and its primary product, formyl isocyanate (FIC), were investigated with quantum mechanical (QM) calculations to assess the fate of the toxic chemical and its primary transformation products. Transition state energy barriers and reaction energetics were evaluated for thermolysis/pyrolysis-like reactions and bimolecular reactions initiated by relevant radicals (•OH and Cl•) to evaluate the potential energy surfaces and identify the primary reaction pathways and products. Thermolysis/pyrolysis of MIC requires high energy to initiate N-CH 3 and C-H bond dissociation and is unlikely to dissociate except under extreme conditions. Bimolecular radical addition and H-abstraction reaction pathways are deemed the most kinetically and thermodynamically favorable mechanisms. The primary transformation products of MIC were identified as FIC, methylcarbamic acid, isocyanic acid (isocyanate radical), and carbon dioxide. The results of this work inform the gas-phase reaction channels of MIC and FIC reactivity and identify transformation products under various reaction conditions. [Display omitted] • Gas-phase degradation reactions of MIC and its primary products were studied. • Hydroxyl radical addition and H-abstraction are most favorable mechanisms. • Chloride radical can only initiate H-abstraction reaction channels. • H-abstraction mechanism leads to isocyanic acid and formyl isocyanic. • Radical addition mechanism leads to methylcarbamic acid and isocyanic acid. [ABSTRACT FROM AUTHOR]

Methylcarbamoyl mercapturic acid (MCAMA, N-acetyl-S-(N-methylcarbamoyl)-L-cysteine) is a urinary metabolite of N,N-dimethylformamide and methyl isocyanate, which are volatile organic compounds that are harmful to humans. N,N-dimethylformamide exposure causes liver damage, and methyl isocyanate inhalation damages the lining of the respiratory tract, which can increase risk of chronic obstructive pulmonary disease and asthma. This study characterizes urinary MCAMA levels in the US population and explores associations of MCAMA concentrations with select demographic and environmental factors. We used liquid chromatography tandem mass spectrometry to measure MCAMA in urine collected from study participants ≥ 12 years old (N = 8272) as part of the National Health and Nutrition Examination Survey 2005–2006 and 2011–2016. We produced multiple regression models with MCAMA concentrations as the dependent variable and sex, age, fasting time, race/ethnicity, diet, and cigarette smoking as independent variables. Cigarette smokers and nonsmokers had median urinary MCAMA concentrations of 517 μg/g creatinine and 127 μg/g creatinine, respectively. Sample-weighted multiple regression analysis showed that MCAMA was positively associated with serum cotinine (p < 0.0001). Compared to non-exposed participants (serum cotinine ≤ 0.015 ng/mL), presumptive exposure to second-hand tobacco smoke (serum cotinine > 0.015–≤ 10 ng/mL and 0 cigarettes smoked per day) was associated with 20% higher MCAMA (p < 0.0001). Additionally, smoking 1–10 cigarettes per day was associated with 261% higher MCAMA (p < 0.0001), smoking 11–20 cigarettes per day was associated with 357% higher MCAMA (p < 0.0001), and smoking > 20 cigarettes per day was associated with 416% higher MCAMA (p < 0.0001). These findings underscore the strong association of tobacco smoke exposure with urinary MCAMA biomarker levels. [ABSTRACT FROM AUTHOR]

After the global outbreak of coronaviruses caused diseases such as Middle East Respiratory Syndrome (MERS) and Severe Acute Respiratory Syndrome (SARS), an outbreak due to these viruses occurred in December, 2019 in Wuhan, Hubei Province, China and led to a worldwide spread. Coronavirus 2019 disease (COVID-19) has emerged as a serious global health emergency and spread from a person to another who has the virus. But the scope of an intermediate host is not known. Population at higher risk includes individuals in higher age group (>60 years) or with comorbidities such as diabetes, hypertension, cardiovascular disease and weaker immune system. Many unknown and underestimate risk factors could be responsible for adverse outcomes in COVID-19. These risk factors should be appropriately identified, addressed and necessary actions should be taken to mitigate the effect of COVID-19 pandemic. Bhopal gas tragedy was one of the world's worst industrial chemical leak disaster. The survivors of this incident still suffer from the various complications such as increased rate of cancers, chronic illness like tuberculosis, respiratory diseases, birth defects, nerve injury, growth retardations, gynecological illness and many more. The survivors of Bhopal gas tragedy are at higher risk of developing COVID-19 related adverse outcome. One of the possible explanations can be long term effect of methyl isocyanate (MIC). MIC exposure can lead to possible toxic effect on genetic, epigenetic and non-genetic factors. In this review, we aim to establish the scientific basis for adverse outcome in COVID-19 patients who are also victims of Bhopal gas tragedy. [ABSTRACT FROM AUTHOR]

Adsorption of a toxic gas, methyl isocyanate (MIC), has been studied on different metal (Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene. The binding of M4 clusters on vacancy graphene surfaces is higher than on pristine graphene. The magnetic properties of all surfaces have also been studied. MIC is weakly adsorbed on graphene and vacancy graphene, but chemisorbed when graphene surfaces are decorated with metal clusters, with high adsorption energy and large Hirshfeld charge transfer. To further investigate the adsorption, electron density difference, density of states (DOS), and partial density of states (PDOS) before and after adsorption were plotted. The band gap of all the surfaces before and after adsorption of methyl isocyanate has also been calculated. [ABSTRACT FROM AUTHOR]

Methyl isocyanate (MIC) is a highly toxic industrial chemical causing acute lethality after inhalation. The objective of this study was to determine whether alterations in hemostasis also occur in the immediate hours after exposure. Male rats were exposed to MIC (125-500ppm) by nose-only vapor inhalation for 30 min. Arterial O2 saturation was monitored prior to exposure, and hourly thereafter. Rats were euthanized at 1, 2, 4, and 8 hr and plasma analyzed for recalcification clotting time, tissue factor (TF) activity, and protein levels. Hypoxemia, as assessed by pulse oximetry, was an early feature of MIC inhalation. In contrast to sham or low (125ppm) concentrations, 250 and 500ppm MIC caused significant declines in blood oxygen saturation (% SpO2) at 1 hr, which remained at deficit during the postexposure period. Commensurate with hypoxemia, plasma clotting time was significantly accelerated 1 hr after MIC inhalation (sham treatment: 955 ± 62.8 s; 125ppm MIC: 790 ± 62 s; 250ppm: 676 ± 28.0 s; 500ppm: 581 ± 175 s). This procoagulant effect was transient, with no difference observed between sham and all MIC groups by 8 hr. Similarly, elevated TF activity and protein were detected in plasma 1 hr after MIC inhalation, each of which showed a progressive decline back to control levels at later timepoints. This study demonstrates that MIC inhalation resulted in hypoxemia and transient hypercoagulability of blood. Accelerated clotting occurred rapidly and was likely due to intravascular TF, which initiates the extrinsic coagulation pathway. [ABSTRACT FROM AUTHOR]

Aims: Benzalkonium chloride is used to disinfect hospital instruments to prevent nosocomial infection caused by microorganisms, such as Methicillin Resistant Staphylococcus aureus (MRSA). There are strains of MRSA isolated from hospitals that were found to be resistant towards benzalkonium chloride. This research was aimed to compare the affectivity of different concentrations of benzalkonium chloride to inhibit the growth of Hospital-Associated MRSA (HAMRSA) and determine the Minimum Inhibitory Concentration (MIC) of benzalkonium chloride against HA-MRSA. Methodology and results: The samples were five HA-MRSA isolates obtained from Dr. Soetomo Hospital Surabaya. It was identified by amplification of SCCmec genes. The HA-MRSA with SCCmec type III was divided into six flasks based on the concentration of benzalkonium chloride in their inoculation media (0 µg/mL, 0.625 µg/mL, 1.25 µg/mL, 2.5 µg/mL, 5 µg/mL, and 10 µg/mL). The growth of HA-MRSA in media was determined by the number of colonies after treatment. The result showed that the MIC of benzalkonium chloride for HA-MRSA was 5 µg/mL, where no growth of bacterial was observed. There was significant difference in MRSA colony count between different groups of benzalkonium chloride concentrations (p = 0.001), and there was negative correlation between benzalkonium chloride concentration and HAMRSA growth (p = 0.0001 and r = -0.880). Conclusion, significance and impact of study: The concentration of benzalkonium chloride influences the growth of HA-MRSA. The higher the concentration, the fewer HA-MRSA growth. Application of benzalkonium chloride according to MIC will prevent HA-MRSA resistance towards benzalkonium chloride. [ABSTRACT FROM AUTHOR]

Relaxed Langmuir monolayers of methyl eicosanoate were studied using Brewster angle microscopy (BAM) and grazing incidence x-ray diffraction (GIXD). The structure of the various phases in this system was determined and compared to previous isotherm and microscopy measurements. At low pressure and low temperature, a crystalline phase with tilt toward nearest neighbor, I(L2″), is observed. At a temperature of ∼14 °C and low pressure there is a transition to a phase with tilt toward next-nearest neighbor, F(L2′). Finally, as the temperature continues to be raised at low pressure, there is a transition to a phase where the two F(L2′) peaks have the same values of Qxy, here called the τ phase, with a Rotator IV-like structure. At high pressure and low temperature, an untilted, orthorhombic phase, U′(CS), is observed. As the temperature is increased, a second untilted, orthorhombic phase, U(S), is observed, beginning at ∼12 °C. Above 21 °C and at high pressure, a Rotator-II-like phase is seen, with an undistorted, untilted structure. Finally, results from BAM measurements are used to monitor the texture of the film in the different phases. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Inspired by the recent experimental study of the radical anions HCCN- and HCNC- and by earlier examinations of HCCN, the equilibrium geometry of the HCNC molecule has been investigated using both self-consistent field (SCF) and configuration interaction methods including single and double excitations (CISD). The largest basis set used was a triple-ζ plus double polarization with diffuse functions and higher angular momentum functions appended to each atom [TZ2P(f,d)+diff]. Using this basis, the H–C–N equilibrium angle is predicted to be 128.5° at the CISD level of theory. Additionally, the zero point vibrational energy (ZPVE) corrected energy separation of the bent and linear conformations was predicted to be 10.1 kcal mol-1 at the CISD level of theory with the largest basis set employed. The barrier to linearity is 7.7 kcal mol-1 at the CCSD level of theory and 6.9 kcal mol-1 at the CCSD(T) level of theory, employing the CISD optimized geometries with a basis that was comprised of triple-ζ plus double polarization with higher angular momentum functions appended to each atom [TZ2P(f,d)]. These results were compared to those obtained in previous ab initio investigations of HCCN, which has been dubbed a quasilinear molecule by the most recent experimental investigators. HCNC is predicted to lie 22.2 kcal mol-1 above HCCN at the CISD level of theory, with a the TZ2P(f,d) basis. The differences between the two isomers are discussed and HCNC is predicted to be a definitively bent molecule, rather than quasilinear. [ABSTRACT FROM AUTHOR]

December 2014 marked the 30th year anniversary of Bhopal gas tragedy. This sudden and accidental leakage of deadly poisonous methyl isocyanate (MIC) gas instigated research efforts to understand the nature, severity of health damage and sufferings of 570 000 ailing survivors of this tragedy. In a decade-long period, our systematic laboratory investigations coupled with long-term molecular surveillance studies have comprehensively demonstrated that the risk of developing an environmental associated aberrant disease phenotype, including cancer, involves complex interplay of genomic and epigenetic reprogramming. These findings poised us to translate this knowledge into an investigative framework of “molecular biodosimetry” in a strictly selected cohort of MIC exposed individuals. A pragmatic cancer risk-assessment strategy pursued in concert with a large-scale epidemiological study might unfold molecular underpinnings of host-susceptibility and exposureresponse relationship. The challenges are enormous, but we postulate that the study will be necessary to establish a direct initiation-promotion paradigm of environmental carcinogenesis. Given that mitochondrial retrograde signaling-induced epigenetic reprogramming is apparently linked to neoplasticity, a cutting-edge tailored approach by an expert pool of biomedical researchers will be fundamental to drive these strategies from planning to execution. Validating the epigenomic signatures will hopefully result in the development of biomarkers to better protect human lives in an overburdened ecosystem, such as India, which is continuously challenged to meet population demands. Besides, delineating the mechanistic links between MIC exposure and cancer morbidity, our investigative strategy might help to formulate suitable regulatory policies and measures to reduce the overall burden of occupational and environmental carcinogenesis.

Methyl isocyanate (MIC) is an important precursor for industrial synthesis, but it is highly toxic. MIC causes irritation and damage to the eyes, respiratory tract, and skin. While current treatment is limited to supportive care and counteracting symptoms, promising countermeasures are being evaluated. Our work focuses on understanding the inhalation toxicity of MIC to develop effective therapeutic interventions. However, in-vivo inhalation exposure studies are limited by challenges in estimating the actual respiratory dose, due to animal-to-animal variability in breathing rate, depth, etc. Therefore, a method was developed to estimate the inhaled MIC dose based on analysis of an N-terminal valine hemoglobin adduct. The method features a simple sample preparation scheme, including rapid isolation of hemoglobin, hydrolysis of the hemoglobin adduct with immediate conversion to methyl isopropyl hydantoin (MIH), rapid liquid-liquid extraction, and gas-chromatography mass-spectrometry analysis. The method produced a limit of detection of 0.05 mg MIH/kg RBC precipitate with a dynamic range from 0.05–25 mg MIH/kg. The precision, as measured by percent relative standard deviation, was <8.5%, and the accuracy was within 8% of the nominal concentration. The method was used to evaluate a potential correlation between MIH and MIC internal dose and proved promising. If successful, this method may be used to quantify the true internal dose of MIC from inhalation studies to help determine the effectiveness of MIC therapeutics. [ABSTRACT FROM AUTHOR]

N-Methyl carbamoylimidazole is a safe and practical alternative to methyl isocyanate for carbamoylation reactions. We have developed a new chemical route for its synthesis from methyl iodide and applied this to the synthesis of N-[11C]methyl carbamoylimidazole as a new [11C]synthon to radiolabel biomolecules for PET imaging research. N-[11C]methyl carbamoylimidazole was prepared from [11C]methyl iodide in 70-74% radiochemical yield (decay corrected) and can be used in situ for further reaction without purification. The reactivity of N-[11C]methyl carbamoylimidazole was demonstrated in a series of [11C]carbamoylation reactions. [ABSTRACT FROM AUTHOR]

Thymol, a naturally occurring phenolic compound is a major constituent of essential oils of many plants. It has a wide range of biological and pharmaceutical activities. Keeping in mind the biological importance of thymol a series of forty thymol-Schiff bases was synthesized and evaluated for their antitubercular activity against M. tuberculosis H37Rv. Most of the compounds were active and the best active compound was found to have MIC99 6 µg/mL. [ABSTRACT FROM AUTHOR]

Follow-up cytogenetic study was carried out on 145 individuals from areas stratified by Indian Council of Medical Research, for evaluation of the effect of age-at-exposure and its interaction with exposure status on chromosomal aberrations (CA) in blood-lymphocytes. CA was presented as abnormal cell (Abc), aberrations (Abn) and number of aberration/abnormal cell (Abn/Abc), and correlated with age-at-exposure (childhood: <1–10 years; young: 11–26 years; adult: >27 years). Age related increase in abnormalities (Abc, Abn, Abn/Abc) was observed in all exposure strata, except moderately exposed adult-group, which has exhibited lower Abn/Abc than similarly exposed childhood and young age-groups. Elevation of CA was also related to exposure status. Abn/Abc frequency was significantly higher in the severely exposed young and adult groups compared to the controls of the same age. Two-way ANOVA revealed significant abnormalities between the exposed groups; however, interaction of age and exposure was not statistically significant. Significant difference in group-means of Abc and Abn was also observed between adult and childhood in Tukey HSD test. Altogether, a significant interaction of age and MIC-exposure on CA could not be established due to inter-individual variation and lack of baseline information on CA. Significantly higher Abn was observed in people consuming tobacco; however, interaction of lifestyle with additional environmental/occupational exposures during last 30 years against a background exposure to MIC remained un-elucidated. Nevertheless, the study was important for demonstration of the correlation of the current status of CA in circulating lymphocytes with age and exposure status of the MIC-exposed survivors. [ABSTRACT FROM AUTHOR]

Novel polylactic acid-based composites were prepared for the first time by melt-blending urethanization using bark polyflavonoids, and polymeric methyl diisocyanate. Rheological, morphological, structural, thermal, and mechanical properties were studied. Polymerization between polyflavonoids and isocyanate during the melt-blending was demonstrated by spectroscopy, confocal microscopy, and thermal analysis. Polyflavonoids improved the blend processability and affected the polylactic acid-crystallization, blend-urethanization, and flexural features. Polyphenols act as nucleating agent, and the effect was highly influenced by the polymeric methyl diisocyanate-charge, and the polyflavonoids-content. Low polymeric methyl diisocyanate-loading (10 wt%) degrades the elasticity modulus (E), while the highest polymeric (20 wt%) improved the miscibility between the polylactic acid polymer-matrix and the polyflavonoids. [ABSTRACT FROM AUTHOR]

This work focuses on two case studies and attempts to elucidate the dynamic interaction between feedback control and safety systems in the context of both model-based and classical control systems. In the first case study, the interaction of a model predictive control (MPC) system with a safety system is studied in the context of the methyl isocyanate (MIC) hydrolysis reaction in a continuous stirred tank reactor (CSTR) to avoid thermal runaway. We develop a specific action for the MPC to take when the safety system is activated due to significant feed disturbances that lead to thermal runaway conditions. In the second case study, we focus on a high-pressure flash drum separator for which the temperature, level, and pressure can be regulated using proportional-integral (PI) controllers. Using a large-scale dynamic process simulator, we demonstrate that modifying the tuning parameters of one of these PI controllers based on the safety system being on or off leads to improved closed-loop performance compared to the case in which the tuning parameters of the PI controller remain the same regardless of the state of the safety system. [ABSTRACT FROM AUTHOR]

Health effects of methyl isocyanate (MIC) exposure were mostly reported on the one-time acute exposure in Bhopal population. Epidemiological survey conducted by the Indian apex body of health research has been reported as Technical Reports, which were lacking in peer review by the expert epidemiologic scientists. The present pilot survey was aimed to measure the health effects 30 years post disaster in MIC-exposed survivors. Questionnaire-based survey has captured every health complaint in 168 individuals and grouped as systemic functions for interpreting the long-term effects of MIC. Key health parameters, including reproductive outcome and respiratory/orthopedic/general morbidity, were prevalent among the severely exposed population compared to control and moderately exposed groups. The collective incidence of diabetes, hypertension, and cancer also was prevalent in the severely exposed group. Ophthalmic morbidity was almost similar in the three groups, rather with higher incidence in the control group, though not statistically significant. Among all health parameters, reproductive, ophthalmic, and respiratory effects were prevalent over others. Although the incidence of health problems has been declined among the survivors, long-term effect is apparent as scars of one-time acute exposure might trigger sequel of long-term effects. Additionally, acquisition of genetic rearrangements, survival of T cell sub-populations, variable latency of chemical effect on DNA nucleosides, nutritional status, occupational exposure, living environment, lifestyle, and overall gene–environment interaction might perturb individual immunity and favor onset of long-term illness in a scenario of background exposure to MIC. However, the exercise should be continued on a larger sample size for drawing a conclusive result on long-term MIC effect on survivors’ health. [ABSTRACT FROM AUTHOR]

A detailed mechanism for the combustion of methyl isocyanate is proposed for the first time. Electronic structures were calculated at the CCSD(T)/cc-VTQ∞Z//B2PLYP-D3/6-311++G(3df,2pd) level of theory to investigate potential energy profiles and used in reaction rate theories to compute rate coefficients. The mechanism contains 130 reactions and was merged with the reaction base proposed by Glarborg et al. [1] for light hydrocarbons and nitrogen-containing species. Experimental data related to the pyrolysis of methyl isocyanate were simulated in a closed reactor and a good agreement was observed for all the species profiles reported. Similarly, the auto-ignition temperature (Ti gn) of methyl isocyanate was calculated based on the standard ASTME659-78 test, and led to a value close to the experimental value. Flow rate and sensitivity analysis were performed under pyrolysis and combustion conditions in order to highlight the main reaction pathways. [ABSTRACT FROM AUTHOR]