Precaution in Practice

Helland, Aasgeir; Kastenholz, Hans; Siegrist, Michael

doi:10.1111/j.1530-9290.2008.00053.x

Cited by 12 publications

(5 citation statements)

References 20 publications

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“…The chemical properties, biochemical interference, and biopersistence of environmental pollutants are critical factors for toxicology programs and strategies such as the REACH program and Tox21c. − It is necessary to label, classify, and predict toxicological properties of chemicals so as to develop evidence-based environmental health and safety (EHS) standards for new and emerging compounds. − As many new and emerging compounds and pollutants are known to pose serious environmental and health risks, effective and inexpensive modes of the assessment of chemical and toxicological properties are required. In this study, we use a number of computational chemistry methods to estimate the octanol–water (log k OW ) and hexadecane–water (log k HW ) partition coefficients in order to get insight into membrane permeability.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

et al. 2019

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The partitioning of compounds between aqueous and other phases is important for predicting toxicity. Although thousands of octanol–water partition coefficients have been measured, these represent only a small fraction of the anthropogenic compounds present in the environment. The octanol phase is often taken to be a mimic of the inner parts of phospholipid membranes. However, the core of such membranes is typically more hydrophobic than octanol, and other partition coefficients with other compounds may give complementary information. Although a number of (cheap) empirical methods exist to compute octanol–water (log k OW ) and hexadecane–water (log k HW ) partition coefficients, it would be interesting to know whether physics-based models can predict these crucial values more accurately. Here, we have computed log k OW and log k HW for 133 compounds from seven different pollutant categories as well as a control group using the solvation model based on electronic density (SMD) protocol based on Hartree–Fock (HF) or density functional theory (DFT) and the COSMO-RS method. For comparison, XlogP3 (log k OW ) values were retrieved from the PubChem database, and KowWin log k OW values were determined as well. For 24 of these compounds, log k OW was computed using potential of mean force (PMF) calculations based on classical molecular dynamics simulations. A comparison of the accuracy of the methods shows that COSMO-RS, KowWin, and XlogP3 all have a root-mean-square deviation (rmsd) from the experimental data of ≈0.4 log units, whereas the SMD protocol has an rmsd of 1.0 log units using HF and 0.9 using DFT. PMF calculations yield the poorest accuracy (rmsd = 1.1 log units). Thirty-six out of 133 calculations are for compounds without known log k OW , and for these, we provide what we consider a robust prediction, in the sense that there are few outliers, by averaging over the methods. The results supplied may be instrumental when developing new methods in computational ecotoxicity. The log k HW values are found to be strongly correlated to log k OW for most compounds.

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Section: Introductionmentioning

confidence: 99%

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

et al. 2019

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“…Helland et al 64 Key methodologies used to assess the balance between environmental protection and the personal or societal costs to achieve it include Cost Benefit Analysis (comparison of net benefits and net costs of an action for manufacturer or society) and Cost Efficiency Analysis (assessing which action maximizes the level of risk reduction per unit cost) 66 . Helland et al 64 Key methodologies used to assess the balance between environmental protection and the personal or societal costs to achieve it include Cost Benefit Analysis (comparison of net benefits and net costs of an action for manufacturer or society) and Cost Efficiency Analysis (assessing which action maximizes the level of risk reduction per unit cost) 66 .…”

Section: Reach Authorisation's Analysis Of Alternatives 62 and Socioementioning

confidence: 99%

“…No general ventilation, room size <100 m 3 10 Mechanical and/or natural ventilation, room size <100 m 3 3 Spraying booth, room size <100 m 3 0.1 No general ventilation, room size = 100-1000 m 3 3 Mechanical and/or natural ventilation, room size 100-1000 m 3 Environmental Science: Nano Paper management approach. Helland et al 64 report that small firms identified cost as the biggest barrier to occupational risk management. Fleury et al 65 pinpoint difficulties in implementing risk management for nanocomposites based on acceptable risk thresholds, and propose risk management and cost evaluation based on the ALARP principle.…”

Section: General Ventilation Amentioning

confidence: 99%

Evaluation of existing control measures in reducing health and safety risks of engineered nanomaterials

Oksel

Subramanian

Semenzin

et al. 2016

Environ. Sci.: Nano

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“…For example, the findings are related to outcomes from quantitative studies on expert judgements on risks from chemicals, [45][46][47][48][49] expert perception on nanomaterial regulations, risks, and benefits, [50][51][52][53][54][55] and surveys related to perceptions of risks related to nanomaterials and nanotechnology by industry and other stakeholders. [56][57][58] Given our objectives, a purely qualitative research design was deemed most appropriate for our study, and the findings presented here reflects this approach. Generally, qualitative inquiries are an entry when a field is emerging and little research has been done and there are very few hypothesis to enable influence research policies.…”

Section: Methodsmentioning

confidence: 99%

Expert perspectives on potential environmental risks from nanomedicines and adequacy of the current guideline on environmental risk assessment

Mahapatra

Clark

Dobson

et al. 2018

Environ. Sci.: Nano

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In the next couple of decades, nanotechnology-enabled healthcare applications will significantly influence the diagnosis, prevention and treatment of human diseases. Since pharmaceutical products (PPs) have been detected in various environmental compartments, and low-level chronic exposure to PPs has induced adverse and sometimes unexpected effects on non-target organisms, the question of potential environmental risks from increased usage of nanomedical products arises. The risks and benefits to patients from nanomedicines are the focus of exhaustive evaluation by regulatory agencies; by contrast, risks to the environment from nanomedicines are only briefly considered by regulators and are rarely discussed by nanoscientists. To start to fill this gap, 66 experts from nanomedicine R&D, representatives of research funding agencies and of institutions involved in safeguarding public health and the environment were interviewed using a semi-structured questionnaire regarding possible hazards and risks from nanomedicine and on the adequacy of current the environmental risk assessment (ERA) framework for medicines. The interview recordings were transcribed verbatim and analysed via qualitative content analysis. Experts interviewed commented that hazards were possible but risks were unlikely from nanomedicines due to expected minimal exposure. They qualified their statements by comparing risks from nanomedicine with risks from nanomaterials in other industries, conventional pollutants and larger global issues like climate change. Regarding adequacy of the current risk framework for assessment of environmental risks from nanomedicines, perceptions of experts were more varied; some argued that complete overhaul of the ERA framework was required including changes in toxicity endpoints, whereas others suggested that the framework was adequate, though some adjustments were needed.

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Precaution in Practice

Cited by 12 publications

References 20 publications

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

Evaluation of existing control measures in reducing health and safety risks of engineered nanomaterials

Expert perspectives on potential environmental risks from nanomedicines and adequacy of the current guideline on environmental risk assessment

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