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Themed collection Molecular Design for Reduced Toxicity

15 articles
Open Access Editorial

Safer by Design

Editorial to accompany the part-themed issue on molecular design for reduced toxicity.

Graphical abstract: Safer by Design
From the themed collection: Molecular Design for Reduced Toxicity
Perspective

Alarms about structural alerts

Integrative approach for safety assessment of new chemicals by combining structural alerts and QSAR models.

Graphical abstract: Alarms about structural alerts
From the themed collection: Molecular Design for Reduced Toxicity
Perspective

On the design of safer chemicals: a path forward

A collaborative effort must be made by government agencies, industry and academia to develop safer commercial chemicals.

Graphical abstract: On the design of safer chemicals: a path forward
From the themed collection: Molecular Design for Reduced Toxicity
Perspective

Connecting toxicology and chemistry to ensure safer chemical design

Designing safer, healthier and sustainable products and processes requires the engagement of toxicologists and the incorporation of twenty-first century toxicology principles and practices.

Graphical abstract: Connecting toxicology and chemistry to ensure safer chemical design
From the themed collection: Molecular Design for Reduced Toxicity
Critical Review

Zebrafish as an in vivo model for sustainable chemical design

Heightened public awareness about the many thousands of chemicals in use and present as persistent contaminants in the environment has increased the demand for safer chemicals and more rigorous toxicity testing.

Graphical abstract: Zebrafish as an in vivo model for sustainable chemical design
From the themed collection: Molecular Design for Reduced Toxicity
Paper

QSAR models of human data can enrich or replace LLNA testing for human skin sensitization

An example of structural transformation of human skin sensitizers into various non-sensitizers based on interpretation of QSAR models.

Graphical abstract: QSAR models of human data can enrich or replace LLNA testing for human skin sensitization
From the themed collection: Molecular Design for Reduced Toxicity
Paper

Predicting skin permeation rate from nuclear magnetic resonance spectra

A predictive method is reported for estimating skin permeation of organic chemicals exclusively from NMR spectroscopic data and molecular weight, which does not require knowledge of chemical structure.

Graphical abstract: Predicting skin permeation rate from nuclear magnetic resonance spectra
From the themed collection: Molecular Design for Reduced Toxicity
Open Access Paper

Probabilistic diagram for designing chemicals with reduced potency to incur cytotoxicity

A probabilistic diagram presenting the complete solution in the variable space to guide safer chemical design against cytotoxicity.

Graphical abstract: Probabilistic diagram for designing chemicals with reduced potency to incur cytotoxicity
From the themed collection: Molecular Design for Reduced Toxicity
Paper

On the way to greener ionic liquids: identification of a fully mineralizable phenylalanine-based ionic liquid

Biodegradability screening of L-phenylalanine based ILs and LC-HRMS analysis of the degradation products led to the identification of a pyridinium IL which was fully mineralizable and is proposed as a basic structure for green ILs.

Graphical abstract: On the way to greener ionic liquids: identification of a fully mineralizable phenylalanine-based ionic liquid
From the themed collection: Molecular Design for Reduced Toxicity
Paper

Synthesis of a series of amino acid derived ionic liquids and tertiary amines: green chemistry metrics including microbial toxicity and preliminary biodegradation data analysis

A series of L-phenylalanine and L-tyrosine derived ionic liquids and tertiary amines were evaluated according to principles of green chemistry.

Graphical abstract: Synthesis of a series of amino acid derived ionic liquids and tertiary amines: green chemistry metrics including microbial toxicity and preliminary biodegradation data analysis
From the themed collection: Molecular Design for Reduced Toxicity
Paper

Alkyl melibioside and alkyl cellobioside surfactants: effect of sugar headgroup and alkyl chain length on performance

The potential of glycolipid surfactants, composed of a sugar headgroup and lipid tail, as highly biodegradable and less toxic alternatives to commonly used surfactants motivates the systematic study of structure–function relationships of various glycolipid surfactants.

Graphical abstract: Alkyl melibioside and alkyl cellobioside surfactants: effect of sugar headgroup and alkyl chain length on performance
From the themed collection: Molecular Design for Reduced Toxicity
Paper

The ecotoxicogenomic assessment of soil toxicity associated with the production chain of 2,5-furandicarboxylic acid (FDCA), a candidate bio-based green chemical building block

2,5-Furan dicarboxylic acid (FDCA) is one of the top-12 value-added chemicals derived from biomass that may serve as a ‘green’ substitute for terephthalic acid (TPA) in polyesters.

Graphical abstract: The ecotoxicogenomic assessment of soil toxicity associated with the production chain of 2,5-furandicarboxylic acid (FDCA), a candidate bio-based green chemical building block
From the themed collection: Molecular Design for Reduced Toxicity
Open Access Paper

Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals

In silico toxicity models are critical in addressing experimental aquatic toxicity data gaps and prioritizing chemicals for further assessment.

Graphical abstract: Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals
From the themed collection: Molecular Design for Reduced Toxicity
Open Access Paper

A chemical–biological similarity-based grouping of complex substances as a prototype approach for evaluating chemical alternatives

An experimental and computational approach to categorizing UVCBs according to chemical and biological similarities.

Graphical abstract: A chemical–biological similarity-based grouping of complex substances as a prototype approach for evaluating chemical alternatives
From the themed collection: Molecular Design for Reduced Toxicity
Paper

Aquatic ecotoxicity of personal care products: QSAR models and ranking for prioritization and safer alternatives’ design

New externally validated QSAR models for aquatic toxicity of PCPs are proposed and applicable in QSARINS for the a priori chemical design of environmentally safer PCPs.

Graphical abstract: Aquatic ecotoxicity of personal care products: QSAR models and ranking for prioritization and safer alternatives’ design
From the themed collection: Molecular Design for Reduced Toxicity
15 articles

About this collection

Molecular design for reduced toxicity is an area of green chemistry which seeks to increase our understanding and enable the design of molecules across structural classes and applications that can provide the required functions, without the undesirable toxicity. This themed issue, guest-edited by Paul Anastas, Julie Zimmerman and Adelina Voutchkova-Kostal explores the advances being made in this emerging field.

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