Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models

Richarz, Andrea-Nicole; Cronin, Mark T.D.; Madden, Judith C.; Lubinski, Lukasz; Mokshina, Elena; Urbaszek, Piotr; Puzyn, Tomasz; Кузьмин, В. Е.

doi:10.1016/j.toxlet.2013.05.609

Cited by 2 publications

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“…It is also strongly dependent on the type and amount of halogen substituents. Because the information about experimentally measured dioxin–fullerene sorption tendencies is still very limited [ 46 ], further investigation on the sorption mechanisms on carbon nanoparticles surfaces is essential in order to evaluate the risk, further applications and toxicity assessment. Moreover, the presented Nano-QSPR approach seems to be very helpful in this type of study and in predictions of such weak forces such as dispersion interactions.…”

Section: Discussionmentioning

confidence: 99%

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

Urbaszek¹,

Gajewicz²,

Sikorska³

et al. 2017

Beilstein J. Nanotechnol.

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Many technological implementations in the field of nanotechnology have involved carbon nanomaterials, including fullerenes such as the buckminsterfullerene, C60. The unprecedented properties of such organic nanomaterials (in particular their large surface area) gained extensive attention for their potential use as organic pollutant sorbents. Sorption interactions can be very hazardous and useful at the same time. This work investigates the influence of halogenation by bromine and/or chlorine in dibenzo-p-dioxins on their sorption ability on the C60 fullerene surface. Halogenated dibenzo-p-dioxins (PXDDs, where X = Br or Cl) are ever-present in the environment and accidently produced in many technological processes in only approximately known quantities. If all combinatorial Br and/or Cl dioxin substitution possibilities are present in the environment, the experimental characterization and investigation of sorbent effectiveness is more than difficult. In this work, we have developed a quantitative structure–property relationship (QSPR) model (R2 = 0.998), predicting the adsorption energy [kcal/mol] for 1,701 PXDDs adsorbed on C60 (PXDD@C60). Based on the QSPR model reported herein, we concluded that the lowest energy PXDD@C60 complexes are those that the World Health Organization (WHO) considers to be less dangerous with respect to the aryl hydrocarbon receptor (AhR) toxicity mechanism. Therefore, the effectiveness of fullerenes as sorbent agents may be underestimated as sorption could be less effective for toxic congeners than previously believed.

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Section: Discussionmentioning

confidence: 99%

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

Urbaszek¹,

Gajewicz²,

Sikorska³

et al. 2017

Beilstein J. Nanotechnol.

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“…), the variance in the group of nanomaterial needs to be sufficiently represented in the training and validation sets of particles. It is commonly accepted that the ratio between the number of descriptors and compounds in the training set should be at least as 1 to 5 71,72 .…”

Section: Barrier 2: Validation Of the Modelmentioning

confidence: 99%

Nano(Q)SAR: Challenges, pitfalls and perspectives

et al. 2014

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Regulation for nanomaterial is urgently needed and the drive to adopt an intelligent testing strategy is evident. The intelligent testing strategy will not only be beneficial from a cost reduction point of view but will also mean the reduction of the moral and ethical concerns related to animal research. In the chemical and legislative world, such an approach is promoted by REACH and in particular the use of (Q)SAR as a tool for the purpose of categorisation. In addition to traditional compounds, (Q)SAR has also been applied to nanomaterials i.e. nano(Q)SAR, useful to correlate toxicological endpoints with physicochemical properties.Although (Q)SAR in chemicals is well established, nano(Q)SAR is still at an early stage of its development and its successful uptake is far from reality. The purpose of this paper is to identify some of the pitfalls and challenges associated with nano-(Q)SARs, in relation for its use to categorise nanomaterials. Our findings show clear gaps in the research framework that must be addressed if we are to have reliable predications from the use of such models. Three major types of barriers were identified: a) the need to improve quality of experimental data in which the models are being developed from in the first place, b) the need to have practical guidelines for the development of the nano(Q)SAR models, c) the need to standardise and harmonise activities for the purpose of regulation. Out of the three barriers, immediate attention is needed for a) as this underpins activities associated in b) and c). It should be noted that the usefulness of data in the context of nano-(Q)SAR modelling is not only about the quantity of data but also about the quality, consistency and accessibility of those data.

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Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models

Cited by 2 publications

References 0 publications

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

Nano(Q)SAR: Challenges, pitfalls and perspectives

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Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models

Cited by 2 publications

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Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

Nano(Q)SAR: Challenges, pitfalls and perspectives

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Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR