Environmental properties of long-chain alcohols, Part 2: Structure–activity relationship for chronic aquatic toxicity of long-chain alcohols

Schäfers, Christoph; Boshof, U.; Jürling, Heinrich; Belanger, Scott E.; Sanderson, Hans; Dyer, Scott D.; Nielsen, Allen M.; Willing, Andreas; Gamon, Konrad; Kasai, Yutaka; Eadsforth, C. V.; Fisk, Peter; Girling, Andrew E.

doi:10.1016/j.ecoenv.2008.07.019

Cited by 19 publications

(8 citation statements)

References 20 publications

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“…As in the case for acute and some chronic aquatic toxicity models, 48 the highest correlations were typically observed for log P o-w , with the exception of the microalgae assay, where the LUMO-HOMO gap, i.e. ΔE, showed a slightly higher absolute correlation of 0.402 than log P o-w (0.394).…”

Section: Mechanism-based Physical-chemical Property Analysismentioning

confidence: 62%

Towards rational molecular design for reduced chronic aquatic toxicity

et al. 2012

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Section: Mechanism-based Physical-chemical Property Analysismentioning

confidence: 62%

Towards rational molecular design for reduced chronic aquatic toxicity

et al. 2012

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“…The number of chemical categories represented in each FC closely reflected the number of ingredients per FC. Surfactants included representatives of 20 different chemical categories, followed by fragrances (8), solvents (7), viscosity modifiers (7), and chelating agents (7). Most FCs spanned 3 chemical categories or fewer.…”

Section: ■ Resultsmentioning

confidence: 99%

“…To be as inclusive as possible, it was assumed that any of the chemicals represented by a generic name or included in a chemical category could be used in those products. Past studies, − other inventories, and trade literature provided sources of lists of more specific ingredient names that could be used for generic names and chemical categories. Where ingredients were listed by manufacturers with a CAS registry number or European Community Number (ECN), these were used to inform naming.…”

Section: Methodsmentioning

confidence: 99%

“…Chemical categories were entered when listed by the manufacturer. Additional category assignments were made based on previous studies; − review of sources such as the EPA and OECD HPV chemical programs, Human and Environmental Risk Assessment on ingredients of household cleaning products (HERA project), TOXNET Hazardous Substances Data Bank (HSDB); and general review of chemical structure. Categories were updated throughout the course of CPISI as new information was obtained regarding ingredient identity; the inventory currently includes 49 chemical categories and 1 category for unassigned ingredients.…”

Section: Methodsmentioning

confidence: 99%

“…In addition, ACI conducted human and environmental exposure assessments and screening level risk assessments for the chemicals they sponsored. Additionally, peer-reviewed journal articles were published regarding the hazard data, exposure assessment and screening level risk assessment for the categories of alkyl sulfates, alkane sulfonates and α-olefin sulfonates, , amine oxides, , hydrotropes, and long chain alcohols − used in consumer cleaning products. Also, Stanton and Kruszewski quantified the benefits of the HPV Chemical Challenge Program for those chemicals sponsored by ACI with respect to avoided test animal use (100,000 to 150,000) and avoided expenditures ($50,000,000 to $70,000,000).…”

Section: Introductionmentioning

confidence: 99%

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Cleaning Product Ingredient Safety: What Is the Current State of Availability of Information Regarding Ingredients in Products and Their Function?

DeLeo

Ciarlo²,

Pacelli³

et al. 2018

ACS Sustainable Chem. Eng.

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In the present study, we aimed to define and report the universe of ingredients used in consumer cleaning products in the United States. To develop exposure estimates associated with the use of these cleaning product ingredients, an inventory was developed using data provided publicly by product formulators. The inventory included compilation of product uses, ingredient names, and ingredient uses for over 13,000 ingredient listings from over 1,000 products surveyed. Ingredient listings were consolidated to produce the Ingredient Inventory, a list of 588 unique name-CAS registry number combinations. Ingredients were associated with specific product uses. For each ingredient in the inventory, chemical class and function were researched. Ingredient functions were defined in terms of functional-use classes (FCs). Existing FC lists provided by EPA’s Safer Choice Program, EU REACH, INCI Dictionary, manufacturer Web sites and other sources were reviewed and FCs from each source compiled and compared. FC naming conventions and assignments were then harmonized with the recently developed OECD Functional Use Category listings. This study presents the methods used to create the inventory, determine the appropriate FC(s) for each ingredient and fill data gaps using alternate sources and read-across. It further presents trends in ingredient occurrence across both FCs and broad cleaning product types, i.e. laundry care, dish care, hard surface cleaners, as well as the distribution of FC types within product types. This unique inventory of cleaning product ingredients () is hosted by the American Cleaning Institute, an industry trade association that represents the formulators of more than 90% of the consumer cleaning products in the United States. Such publicly available data can now be used for future hazard assessments, and when coupled with associated exposure assessments, employed to support screening-level risk assessment of ingredients in cleaning products as a baseline to better quantify the sustainability of consumer cleaning products in the United States.

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PETROTOX: An aquatic toxicity model for petroleum substances

Redman

Parkerton

McGrath³

et al. 2012

Enviro Toxic and Chemistry

101

104

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A spreadsheet model (PETROTOX) is described that predicts the aquatic toxicity of complex petroleum substances from petroleum substance composition. Substance composition is characterized by specifying mass fractions in constituent hydrocarbon blocks (HBs) based on available analytical information. The HBs are defined by their mass fractions within a defined carbon number range or boiling point interval. Physicochemical properties of the HBs are approximated by assigning representative hydrocarbons from a database of individual hydrocarbons with associated physicochemical properties. A three-phase fate model is used to simulate the distribution of each structure among the water-, air-, and oil-phase liquid in the laboratory test system. Toxicity is then computed based on the predicted aqueous concentrations and aquatic toxicity of each structure and the target lipid model. The toxicity of the complex substance is computed assuming additivity of the contribution of the individual assigned hydrocarbons. Model performance was evaluated by using direct comparisons with measured toxicity data for petroleum substances with sufficient analytical characterization to run the model. Indirect evaluations were made by comparing predicted toxicity distributions using analytical data on petroleum substances from different product categories with independent, empirical distributions of toxicity data available for the same categories. Predictions compared favorably with measured aquatic toxicity data across different petroleum substance categories. These findings demonstrate the utility of PETROTOX for assessing environmental hazards of petroleum substances given knowledge of substance composition.

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Environmental properties of long-chain alcohols, Part 2: Structure–activity relationship for chronic aquatic toxicity of long-chain alcohols

Cited by 19 publications

References 20 publications

Towards rational molecular design for reduced chronic aquatic toxicity

Towards rational molecular design for reduced chronic aquatic toxicity

Cleaning Product Ingredient Safety: What Is the Current State of Availability of Information Regarding Ingredients in Products and Their Function?

PETROTOX: An aquatic toxicity model for petroleum substances

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