Addressing a bottle neck for regulation of nanomaterials: quantitative read-across (Nano-QRA) algorithm for cases when only limited data is available

Agnieszka Gajewicz , Karolina Jagiełło , M. T. D. Cronin , J. Leszczyński , Tomasz Puzyn


The number and variety of engineered nanoparticles have been growing exponentially. Since the experimental evaluation of nanoparticles causing public health concerns is expensive and time consuming, efficient computational tools are amongst the most suitable approaches to identifying potential negative impacts, to the human health and the environment, of new nanomaterials before their production. However, developing computational models complimentary to experiments is impossible without incorporating consistent and high quality experimental data. Although there are limited available data in the literature, one may apply read-across techniques that seem to be an attractive and pragmatic alternative way of predicting missing physico-chemical or toxicological data. Unfortunately, the existing methods of read-across are strongly dependent on the expert's knowledge. In consequence, the results of estimations may vary dependently on personal experience of expert conducting the study and as such cannot guarantee the reproducibility of their results. Therefore, it is essential to develop novel read-across algorithm(s) that will provide reliable predictions of the missing data without the need to for additional experiments. We proposed a novel quantitative read-across approach for nanomaterials (Nano-QRA) that addresses and overcomes a basic limitation of existing methods. It is based on: one-point-slope, two-point formula, or the equation of a plane passing through three points. The proposed Nano-QRA approach is a simple and effective algorithm for filling data gaps in quantitative manner providing reliable predictions of the missing data.
Author Agnieszka Gajewicz (FCh / DEChR / LECh)
Agnieszka Gajewicz,,
- Laboratory of Environmental Chemometrics
, Karolina Jagiełło (FCh / DEChR / LECh)
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, M. T. D. Cronin
M. T. D. Cronin,,
, J. Leszczyński
J. Leszczyński,,
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesEnvironmental Science-Nano, ISSN 2051-8153, (A 40 pkt)
Issue year2017
Publication size in sheets0.6
ASJC Classification2300 General Environmental Science; 2501 Materials Science (miscellaneous)
Languageen angielski
LicenseOther; published final; Uznanie Autorstwa - Użycie Niekomercyjne (CC-BY-NC); with publication
Score (nominal)40
Score sourcejournalList
ScoreMinisterial score = 40.0, 17-11-2019, ArticleFromJournal
Publication indicators WoS Citations = 12; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 1.393; WoS Impact Factor: 2017 = 6.087 (2) - 2017=6.892 (5)
Citation count*22 (2019-12-14)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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