Isoprene is one of the most abundant and most frequently evaluated volatile organic compounds in exhaled breath. Recently, several individuals with background levels of exhaled isoprene have been identified. Here, case study data are provided for an individual, identified from a previous study, with this low prevalence phenotype. It is hypothesized that the individual will illustrate low levels of exhaled isoprene at rest and during exercise. At rest, the subject (7.1 ppb) shows background (μ= 14.2 ± 7.0 ppb) levels of exhaled isoprene while the control group illustrates significantly higher quantities (μ= 266.2 ± 72.3 ppb) via proton transfer reaction mass spectrometry (PTR-MS). The result, background levels of isoprene at rest, is verified by thermal desorption gas chromatography mass spectrometry (TD-GC-MS) collections with the individual showing -3.6 ppb exhaled isoprene while the room background containedμ= -4.1 ± 0.1 ppb isoprene. As isoprene has been shown previously to increase at the initiation of exercise, exercise bike experiments were performed with the individual identified with low isoprene, yielding low and invariant levels of exhaled isoprene (μ= 6.6 ± 0.1 ppb) during the exercise while control subjects illustrated an approximate 2.5-fold increase (preμ= 286.3 ± 43.8 ppb, exerciseμ= 573.0 ± 147.8 ppb) in exhaled isoprene upon exercise start. Additionally, exhaled breath bag data showed a significant decrease in isoprene (delta post/pre, p = 0.0078) of the control group following the exercise regimen. Finally, TD-GC-MS results for exhaled isoprene from the individual\'s family (mother, father, sister and maternal grandmother) illustrated that the mother and father exhibited isoprene values (28.5 ppb, 77.2 ppb) below control samples 95% confidence interval (μ= 166.8 ± 43.3 ppb) while the individual\'s sister (182.0 ppb) was within the control range. These data provide evidence for a large dynamic range in exhaled isoprene in this family. Collectively, these results provide additional data surrounding the existence of a small population of individuals with background levels of exhaled isoprene.

Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic vibrations were estimated in the complete basis set limit (CBS) using the non-linear least square fit. Optimized geometries and harmonic frequencies, obtained with B3LYP and BLYP density functionals and large basis sets, were favorably reproduced by a significantly faster approach, using a recently modified STO(1M)-3G Slater-type basis set. Selected density functionals with STO(1M)-3G and 6-311++G** basis sets were also successful in predicting β-carotene structures and harmonic vibrations. This work demonstrates the potential applicability of the proposed level of theory for larger molecules, including β-carotenoids, present in numerous natural food sources. The proposed scheme of molecular modeling, applied to biologically active compounds in food, could provide a deeper insight into their function in vivo, which is directly related to their structure and spectroscopic properties. It could also support the experimental qualitative analysis, based on peak assignment of β-carotenoids in various food sources.

The biogenic volatile organic compounds (BVOCs) emissions are influenced by ambient ozone (O3) concentrations and vegetation cover. In most studies, however, the interaction between O3 and plants has not been considered and there are uncertainties in land cover input and emission factors (EFs) in BVOCs emission estimation, particularly at the regional scale. In this study, an O3 exposure-isoprene (ISOP) response function was developed using meta-analysis, and the EFs of ISOP and land cover inputs were updated by integrating local measurement and investigation data in the Yangtze River Delta (YRD) region. Five different cases were developed to explore the impacts of O3 and input variables on the BVOCs emissions using the Model of Emissions of Gases and Aerosols from Nature (MEGAN). The impacts of those variables on O3 simulation were further examined with air quality modeling. We found that the ISOP emissions were restrained in the city cluster along the Yangtze River during the growing season due to their negative feedback to O3 exposure for deciduous broadleaf forests. The estimation of BVOCs emissions strongly depended on EFs, and the global EFs underestimated the ISOP emissions in July by 37%, mostly in southern YRD. Different land cover datasets with various fractions and spatial distributions of plant function types resulted in a variation of 200-400 Gg in ISOP emissions in July across YRD. Air quality modeling indicated that BVOCs contributed 10%, 12%, and 11% to the 1-h mean, the maximum daily 1-h average, and the maximum daily 8-h average O3 concentrations, respectively, for July across the YRD region. Due to the NOx restriction, the spatial distribution of BVOCs emissions was inconsistent with that of their contribution to O3 formation. The O3 simulation was more sensitive to the changed BVOCs emissions in the area with relatively large contribution of BVOCs to O3 formation.

The potential role of isoprene oxidative processes, as well as the possible impact of air pollution on isoprene emissions, are more important in tropical cities, surrounded by rainforests. In this study, the contribution of isoprene to ozone formation was determined considering different scenarios, mainly volatile organic compounds/NO x (VOC/NO x ) ratios, and typical atmospheric conditions for the city of Rio de Janeiro, where more than 36% of the urbanized area is covered by vegetation. Ozone isopleths and incremental reactivity coefficients (IR) were evaluated to understand the direct contribution of isoprene to ground-level ozone formation and the negative impact of anthropogenic NO x emissions on the natural atmospheric balance. Although isoprene accounted for only 2.7% of the total VOC mass, excluding the isoprene concentration from the model reduced the maximum ozone value by 14.1%. The calculated IR coefficient (grams of O3 formed per gram of added isoprene) was 2.2 for a VOC/NO x ratio of 8.86.