The Green ChemisTREE: 20 years after taking root with the 12 principles

Recalling the pertinent provisions of the relevant international environmental conventions, especially the Rotterdam Convention on the Prior Informed Consent Procedure for Certain Hazardous Chemicals and Pesticides in International Trade, and the Basel Convention on the Control of Transboundary Movements of Hazardous Wastes and their Disposal including the regional agreements developed within the framework of its Article 11,

Stockholm Convention on persistent organic pollutants

If model parameterizations of unresolved physics, such as the variety of upper ocean mixing processes, are to hold over the large range of time and space scales of importance to climate, they must be strongly physically based. Observations, theories, and models of oceanic vertical mixing are surveyed. Two distinct regimes are identified: ocean mixing in the boundary layer near the surface under a variety of surface forcing conditions (stabilizing, destabilizing, and wind driven), and mixing in the ocean interior due to internal waves, shear instability, and double diffusion (arising from the different molecular diffusion rates of heat and salt). Mixing schemes commonly applied to the upper ocean are shown not to contain some potentially important boundary layer physics. Therefore a new parameterization of oceanic boundary layer mixing is developed to accommodate some of this physics. It includes a scheme for determining the boundary layer depth h, where the turbulent contribution to the vertical shear of a bulk Richardson number is parameterized. Expressions for diffusivity and nonlocal transport throughout the boundary layer are given. The diffusivity is formulated to agree with similarity theory of turbulence in the surface layer and is subject to the conditions that both it and its vertical gradient match the interior values at h. This nonlocal “K profile parameterization” (KPP) is then verified and compared to alternatives, including its atmospheric counterparts. Its most important feature is shown to be the capability of the boundary layer to penetrate well into a stable thermocline in both convective and wind-driven situations. The diffusivities of the aforementioned three interior mixing processes are modeled as constants, functions of a gradient Richardson number (a measure of the relative importance of stratification to destabilizing shear), and functions of the double-diffusion density ratio, Rρ. Oceanic simulations of convective penetration, wind deepening, and diurnal cycling are used to determine appropriate values for various model parameters as weak functions of vertical resolution. Annual cycle simulations at ocean weather station Papa for 1961 and 1969–1974 are used to test the complete suite of parameterizations. Model and observed temperatures at all depths are shown to agree very well into September, after which systematic advective cooling in the ocean produces expected differences. It is argued that this cooling and a steady salt advection into the model are needed to balance the net annual surface heating and freshwater input. With these advections, good multiyear simulations of temperature and salinity can be achieved. These results and KPP simulations of the diurnal cycle at the Long-Term Upper Ocean Study (LOTUS) site are compared with the results of other models. It is demonstrated that the KPP model exchanges properties between the mixed layer and thermocline in a manner consistent with observations, and at least as well or better than alternatives.

Oceanic vertical mixing: a review and a model with a nonlocal boundary layer parameterization

Growth in production of manufactured goods and the use of nanomaterials in consumer products has mounted in the past few decades. Nanotoxicology or toxicity assessment of these engineered products is required to understand possible adverse effects and their fate inside the human body. The present review is a one stop assessment intended to be a state of the art understanding on nanotoxicity. It provides a summation of the various kinds of cell death and also discusses the different types of toxicities along with their studies. The review discusses the physiological impact imparted on cells (reactive oxygen species generation and the resultant oxidative stress, inflammation, and other nonoxidant pathways). Moreover, it discusses the different physicochemical properties of nanomaterials (size, morphology, surface charge, and coating) governing the cytotoxicity properties. It also details the major pathways of nanomaterial uptake in cells and their outcome. Additionally, it also discusses the possible method...

Toxicity of Nanomaterials: Exposure, Pathways, Assessment, and Recent Advances

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic-scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation. The development of atomic-scale representations has played, and continues to play, a central role in the success of machine-learning methods for chemistry and materials science. This review summarizes the current understanding of the nature and characteristics of the most commonly used structural and chemical descriptions of atomistic structures, highlighting the deep underlying connections between different frameworks and the ideas that lead to computationally efficient and universally applicable models. It emphasizes the link between properties, structures, their physical chemistry, and their mathematical description, provides examples of recent applications to a diverse set of chemical and materials science problems, and outlines the open questions and the most promising research directions in the field.

Physics-Inspired Structural Representations for Molecules and Materials.

NADPH-cytochrome P450 reductase, CPR, the enzyme of the majority of eucaryotic cells belongs to the family of diflavin reductases and is usually located in endoplasmic reticulum. This protein is build of three domains. The first one, C-terminal, binds FAD and NADPH, the second one, N-terminal, binds FMM, whereas the third one is the regulatory domain. Catalytic cycle of the enzyme runs by intermediate FMNH-FADH with the participation of conformational changes induced by NADPH binding to the active centre of the enzyme. It has been shown in mice that CPR was necessary for the action of cytochrome P450 monooxygenase system, but this system is not crucial for animal surviving. CPR participates also in electron transport to cytochrome b5, heme oxidase, squalen monooxygenase and 7-dehydrocholesterole reductase. Furthermore, its own crucial task is the catalysis of reductive metabolism of prodrugs, particularly antitumor agents.

[NADPH-cytochrome P450 reductase, not only the partner of cytochrome P450].

In this chapter, the application of computational techniques in environmental exposure assessment was described. The most important groups of these techniques are Multimedia Mass-balance (MM) modelling and Quantitative Structure-Activity/Structure-Property Relationships (QSAR/QSPR) modelling. Multimedia Mass-balance models have been widely utilized for studying Long-Range Transport Potential (LRTP) and overall persistence (POV) of Persistent Organic Pollutants (POPs), regulated by many national and international acts, including the Stockholm Convention on POPs. Recently, a novel modelling methodology that links QSPR and MM has been implemented. According to this approach, the physical/ chemical properties required as the input variables for multimedia modelling can be calculated directly from appropriate QSPR models. QSPR models must be previously developed based on the relationships between the chemical structure and the modelled properties (QSPR).

Computational Techniques Application in Environmental Exposure Assessment

There is growing interest in developing novel strategies to support assessment of human health risks due to chemicals. Regulatory and decision-making agencies have recommended that non-animal-based alternatives should be applied whenever possible instead of experimentation on living animals. These alternative methods are beneficial because they are ethical, inexpensive, and rapid. Herein, we review recent activities aimed at developing in vitro to in vivo extrapolation (IVIVE) models as a part of the Next Generation Risk Assessment (NGRA) of nanomaterials. In this context, we show the adverse outcome pathway (AOP)-based methodology for the identification of mechanistically relevant events serving as biomarkers for the targeted selection of in vitro assays. Considered events need to be biologically plausible, regulatory relevant, and crucial for the examination of occurrence of adverse outcomes. The promising advantages of using high-throughout-based omics data are highlighted. Furthermore, the application of 3D in vitro models and nano genome atlases to study nanoparticle toxicity is briefly summarized. Additionally, the challenges related to the extrapolation of in vitro doses into in vivo-relevant responses are presented. We also discuss the limitations of models applied thus far to study the fate of chemicals in the human body, which exist due to the lack of available knowledge regarding transformations of nanomaterials occurring in biological systems.

In vitro to in vivo extrapolation to support the development of the next generation risk assessment (NGRA) strategy for nanomaterials.

Predicting electrophoretic mobility of TiO2, ZnO, and CeO2 nanoparticles in natural waters: The importance of environment descriptors in nanoinformatics models.

Currently, the development of Adverse Outcome Pathways (AOPs) that are relevant for nanomaterials (NMs) is focusing mainly on their human toxicity. However, there is an additional component of nanosafety that...

Karolina Jagiello

Papers

[NADPH-cytochrome P450 reductase, not only the partner of cytochrome P450].

Computational Techniques Application in Environmental Exposure Assessment

In vitro to in vivo extrapolation to support the development of the next generation risk assessment (NGRA) strategy for nanomaterials.

Predicting electrophoretic mobility of TiO2, ZnO, and CeO2 nanoparticles in natural waters: The importance of environment descriptors in nanoinformatics models.

Using AOP-Wiki to support the ecotoxicological risk assessment of nanomaterials: first steps in the development of novel Adverse Outcome Pathways