A quantitative property-property relationship for the internal diffusion coefficients of organic compounds in solid materials.

Indoor releases of organic chemicals encapsulated in solid materials are major contributors to human exposures and are directly related to the internal diffusion coefficient in solid materials. Existing correlations to estimate the diffusion coefficient are only valid for a limited number of chemical-material combinations. This paper develops and evaluates a quantitative property-property relationship (QPPR) to predict diffusion coefficients for a wide range of organic chemicals and materials. We first compiled a training dataset of 1103 measured diffusion coefficients for 158 chemicals in 32 consolidated material types. Following a detailed analysis of the temperature influence, we developed a multiple linear regression model to predict diffusion coefficients as a function of chemical molecular weight (MW), temperature, and material type (adjusted R2 of .93). The internal validations showed the model to be robust, stable and not a result of chance correlation. The external validation against two separate prediction datasets demonstrated the model has good predicting ability within its applicability domain (Rext2>.8), namely MW between 30 and 1178 g/mol and temperature between 4 and 180°C. By covering a much wider range of organic chemicals and materials, this QPPR facilitates high-throughput estimates of human exposures for chemicals encapsulated in solid materials.

Indoor inhalation intake fractions of fine particulate matter: review of influencing factors.

Exposure to fine particulate matter (PM2.5 ) is a major contributor to the global human disease burden. The indoor environment is of particular importance when considering the health effects associated with PM2.5 exposures because people spend the majority of their time indoors and PM2.5 exposures per unit mass emitted indoors are two to three orders of magnitude larger than exposures to outdoor emissions. Variability in indoor PM2.5 intake fraction (iFin,total ), which is defined as the integrated cumulative intake of PM2.5 per unit of emission, is driven by a combination of building-specific, human-specific, and pollutant-specific factors. Due to a limited availability of data characterizing these factors, however, indoor emissions and intake of PM2.5 are not commonly considered when evaluating the environmental performance of product life cycles. With the aim of addressing this barrier, a literature review was conducted and data characterizing factors influencing iFin,total were compiled. In addition to providing data for the calculation of iFin,total in various indoor environments and for a range of geographic regions, this paper discusses remaining limitations to the incorporation of PM2.5 -derived health impacts into life cycle assessments and makes recommendations regarding future research.

Analysing half-lives for pesticide dissipation in plants.

Overall dissipation of pesticides from plants is frequently measured, but the contribution of individual loss processes is largely unknown. We use a pesticide fate model for the quantification of dissipation by processes other than degradation. The model was parameterised using field studies. Scenarios were established for Copenhagen/Denmark and Shanghai/PR China, and calibrated with measured results. The simulated dissipation rates of 42 pesticides were then compared with measured overall dissipation from field studies using tomato and wheat. The difference between measured overall dissipation and calculated dissipation by non-degradative processes should ideally be contributable to degradation in plants. In 11% of the cases, calculated dissipation was above the measured dissipation. For the remaining cases, the non-explained dissipation ranged from 30% to 83%, depending on crop type, plant part and scenario. Accordingly, degradation is the most relevant dissipation process for these 42 pesticides, followed by growth dilution. Volatilisation was less relevant, which can be explained by the design of plant protection agents. Uptake of active compound from soil into plants leads to a negative dissipation process (i.e. a gain) that is difficult to quantify because it depends largely on interception, precipitation and plant stage. This process is particularly relevant for soluble compounds.