Recent developments in broadly applicable structure‐biodegradability relationships

Jaworska, Joanna; Boethling, Robert S.; Howard, Philip H.

doi:10.1897/01-302

Cited by 63 publications

(61 citation statements)

References 63 publications

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“…However, for comparison to cutoff values and for exposure modelling, a more precise prediction of environmental half-lives in the media soil, water and sediment is necessary. Developing QSAR models that fulfill this purpose seems to resemble the quest for the Holy Grail, as a series of continuously less optimistic editorials about the prospect of predicting biodegradation rates over a period of 20 years illustrates [39][40][41].…”

Section: Prediction Of Indirect Phototransformation In Surface Watersmentioning

confidence: 99%

Developing Methods to Predict Chemical Fate and Effect Endpoints for Use Within REACH

Fenner¹,

Canonic²,

Escher³

et al. 2006

Chimia

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Abstract:With the pending implementation of REACH, both old and new chemicals will have to be registered and chemical safety reports will have to be compiled. Depending on the yearly tonnages produced or imported, (eco-) toxicological and chemical fate data of varying degrees of detail will have to be produced. It has been forecast that these new requirements will result in higher costs for registration and an increased need for animal testing. Some of this additional workload could be avoided by making use of in vitro or in silica prediction methods. At Eawag (Swiss Federal Institute of Aquatic Science and Technology) several research groups are working on the development and validation of quantitative structure-activity relationships (QSARs) and related methods to predict ecotoxicological and fate endpoints, such as reactivities in or partitioning between different environmental media, based on chemical structure or easily measurable physico-chemical properties. When developing such tools, special attention has to be paid to use only descriptors whose mechanistic significance for the modelled endpoint is well understood on a molecular level. In this article four examples of our work in the field of compound fate and effect predictions will be presented: i) the measurement of compound descriptors for use in linear-free-energy relationships to predict partition coefficients between environmental media; ii) the development of free-energy relationships for the prediction of indirect photolysis; iii) the evaluation of existing structure-biodegradability models to predict soil biodegradation half-lives; and iv) the application of mode-of-action-based test batteries to develop quantitative structure-activity relationships to classify chemicals according to their modes of toxic action.

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Section: Prediction Of Indirect Phototransformation In Surface Watersmentioning

confidence: 99%

Developing Methods to Predict Chemical Fate and Effect Endpoints for Use Within REACH

Fenner¹,

Canonic²,

Escher³

et al. 2006

Chimia

View full text Add to dashboard Cite

show abstract

“…Even with these requirements, however, information provided from these tests may not be sufficient to conduct risk assessments [4]. In addition, consistently measuring whether or not a chemical is likely to biodegrade and at what rate can be difficult.…”

Section: Data Availability For Environmental Fate Assessment Of Chemimentioning

confidence: 99%

“…Most models generate results that generally indicate propensity for biodegradability such as readily biodegradable, slowly biodegradable, or not readily biodegradable and typically do not produce quantitative results such as half lives or degradation rates. These semi-qualitative model outputs have been noted as useful for screening tools but lacking in utility for full scale fate modeling as environmental compartment models, or "box models", typically require at least compartmental half lives [4]. The fact that even consistent analytical results are difficult to obtain additionally suggests however, that screening level tools likely represent the finest level of detail that can be reasonably obtained given the complexity of the systems involved and the current level of understanding of biodegradation mechanisms.…”

Section: Review Of Modeling Effortsmentioning

confidence: 99%

“…A number of detailed reviews of modeling efforts are available [4,5,6,23]. This work does not intend to repeat that work, but rather present a brief discussion of general modeling efforts to-date with a more detailed discussion and evaluation of an inductive machine learning method utilized by Gamberger et al [7].…”

Section: Review Of Modeling Effortsmentioning

confidence: 99%

“…Each of these techniques has individual advantages and disadvantages and tradeoffs are managed such that all models have various limitations in their utility and predictive ability [4][5][6]. For example, individual models tend to have some level of chemical class specificity, either by design, or as an artifact of the breadth of the model training data set.…”

Section: Introductionmentioning

confidence: 99%

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Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction

et al. 2004

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This study presents a review of biodegradability modeling efforts including a detailed assessment of two models developed using an artificial intelligence based methodology. Validation results for these models using an independent, quality reviewed database, demonstrate that the models perform well when compared to another commonly used biodegradability model, against the same data. The ability of models induced by an artificial intelligence methodology to accommodate complex interactions in detailed systems, and the demonstrated reliability of the approach evaluated by this study, indicate that the methodology may have application in broadening the scope of biodegradability models. Given adequate data for biodegradability of chemicals under environmental conditions, this may allow for the development of future models that include such things as surface interface impacts on biodegradability for example.

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Natural Cosmetics

Duber-Smith

Chang

Olson³

et al. 2012

Kirk-Othmer Encyclopedia of Chemical Technology

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The origin of the natural/organic products industry, with its roots in healthy foods and beverages, can be traced back to the beginning of the last century. The difference between natural and organic is that there are no definitions or regulations of natural products; organic products are largely defined and regulated within the United States. There are nongovernmental agencies working on standards and are able to supply eco‐seals to products (ECOCERT and BDIH, for example). Advertising self‐regulation has grown due to the public distrust of advertising claims in general. This article contains information on natural cosmetic formulations using natural fragrances, natural lipids, quercetin, curcumin, ayurvedic ingredients, and traditional Chinese herbs. Natural and organic cosmetic sales are part of the fastest growing sector in the cosmetic industry. Safety of the use of natural products is discussed. Natural does not always mean safe so extensive research is being performed in re toxicology, allergy problems, and whether the use of natural preservatives or preservative free can be considered safe. Biodegradability is a central aspect of the sustainability profile and environmental preferability of formulated products.

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Recent developments in broadly applicable structure‐biodegradability relationships

Cited by 63 publications

References 63 publications

Developing Methods to Predict Chemical Fate and Effect Endpoints for Use Within REACH

Developing Methods to Predict Chemical Fate and Effect Endpoints for Use Within REACH

Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction

Natural Cosmetics

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