18 Integrating QSAR, Read-Across, and Screening Tools …
379
All these initiatives will dramatically improve VEGAHUB and its capability to
provide assistance to the evaluators of chemical substances, moving the field toward
safer chemicals.
Acknowledgements We acknowledge the LIFE + Program for funding, through the LIFE VERMEER project (LIFE16/ENV/IT 000167).
References
1. Devillers J (2006) Application of QSARs in aquatic toxicology. In: Ekins S (ed) Computational
toxicology. https://doi.org/10.1002/9780470145890.ch23
2. Honma M et al (2018) Improvement of quantitative structure-activity relationship (QSAR)
tools for predicting Ames mutagenicity: outcome of the Ames/QSAR International Challenge
Project. Mutagenesis (in press)
3. Benfenati E et al (2018) Computational toxicology and REACH. In: Ekins S (ed) Computational
toxicology: risk assessment for chemicals. Wiley, NJ, USA
4. Patlewicz G et al (2017) Navigating through the minefield of read-across tools: a review of in
silico tools for grouping. Comput Toxicol 3:1–18
5. European Chemicals Agency (2008) Guidance on information requirements and chemical
safety assessment Chapter R.6: QSARs and grouping of chemicals
6. European Chemicals Agency (2017) Read-Across Assessment Framework (RAAF)
7. European Chemicals Agency (2016) Preparation of an inventory of substances suspected to
meet REACH Annex III criteria. Technical documentation
8. EFSA Scientific Committee, Hardy A et al (2017) Scientific opinion on the guidance on the
use of the weight of evidence approach in scientific assessments. EFSA J 15(8):4971, 69 pp
9. Regulation (EC) No 1223/2009 of the European Parliament and of the Council of 30 November 2009 on cosmetic products (recast). https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=
CELEX:02009R1223-20160812&from=EN
10. Directive 2010/63/EU of the European Parliament and of the Council of 22 September 2010 on
the protection of animals used for scientific purposes. https://eur-lex.europa.eu/legal-content/
EN/TXT/?uri=CELEX:32010L0063
11. Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH).
12. European Chemicals Agency (2016) How to use and reports (Q)SARs. Version 3.1
13. Ferrari T et al (2013) Automatic knowledge extraction from chemical structures: the case of
mutagenicity prediction. SAR QSAR Environ Res 24:365–383
14. Toropova AP et al (2013) CORAL: Monte Carlo method as a tool for the prediction of the
bioconcentration factor of industrial pollutants. Mol Inform 32:145–154
15. Floris M et al (2014) A generalizable definition of chemical similarity for read-across. J Cheminformatics 6:39
16. Gini G et al (2014) ToxRead: A tool to assist in read across and its use to assess mutagenicity
of chemicals. SAR QSAR Environ Res 25:999–1011
17. Golbamaki A et al (2017) ToxDelta: a new program to assess how dissimilarity affects the
effect of chemical substances. Drug Des 2017:6
18. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and
mixtures
19. Wu S et al (2013) A framework for identifying chemicals with structural features associated with
potential to act as developmental or reproductive toxicants. Chem Res Toxicol 26:1840–1861
20. Como F et al (2017) Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera)
through a k-nearest neighbor model. Chemosphere 166:438–444
379
All these initiatives will dramatically improve VEGAHUB and its capability to
provide assistance to the evaluators of chemical substances, moving the field toward
safer chemicals.
Acknowledgements We acknowledge the LIFE + Program for funding, through the LIFE VERMEER project (LIFE16/ENV/IT 000167).
References
1. Devillers J (2006) Application of QSARs in aquatic toxicology. In: Ekins S (ed) Computational
toxicology. https://doi.org/10.1002/9780470145890.ch23
2. Honma M et al (2018) Improvement of quantitative structure-activity relationship (QSAR)
tools for predicting Ames mutagenicity: outcome of the Ames/QSAR International Challenge
Project. Mutagenesis (in press)
3. Benfenati E et al (2018) Computational toxicology and REACH. In: Ekins S (ed) Computational
toxicology: risk assessment for chemicals. Wiley, NJ, USA
4. Patlewicz G et al (2017) Navigating through the minefield of read-across tools: a review of in
silico tools for grouping. Comput Toxicol 3:1–18
5. European Chemicals Agency (2008) Guidance on information requirements and chemical
safety assessment Chapter R.6: QSARs and grouping of chemicals
6. European Chemicals Agency (2017) Read-Across Assessment Framework (RAAF)
7. European Chemicals Agency (2016) Preparation of an inventory of substances suspected to
meet REACH Annex III criteria. Technical documentation
8. EFSA Scientific Committee, Hardy A et al (2017) Scientific opinion on the guidance on the
use of the weight of evidence approach in scientific assessments. EFSA J 15(8):4971, 69 pp
9. Regulation (EC) No 1223/2009 of the European Parliament and of the Council of 30 November 2009 on cosmetic products (recast). https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=
CELEX:02009R1223-20160812&from=EN
10. Directive 2010/63/EU of the European Parliament and of the Council of 22 September 2010 on
the protection of animals used for scientific purposes. https://eur-lex.europa.eu/legal-content/
EN/TXT/?uri=CELEX:32010L0063
11. Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH).
12. European Chemicals Agency (2016) How to use and reports (Q)SARs. Version 3.1
13. Ferrari T et al (2013) Automatic knowledge extraction from chemical structures: the case of
mutagenicity prediction. SAR QSAR Environ Res 24:365–383
14. Toropova AP et al (2013) CORAL: Monte Carlo method as a tool for the prediction of the
bioconcentration factor of industrial pollutants. Mol Inform 32:145–154
15. Floris M et al (2014) A generalizable definition of chemical similarity for read-across. J Cheminformatics 6:39
16. Gini G et al (2014) ToxRead: A tool to assist in read across and its use to assess mutagenicity
of chemicals. SAR QSAR Environ Res 25:999–1011
17. Golbamaki A et al (2017) ToxDelta: a new program to assess how dissimilarity affects the
effect of chemical substances. Drug Des 2017:6
18. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and
mixtures
19. Wu S et al (2013) A framework for identifying chemicals with structural features associated with
potential to act as developmental or reproductive toxicants. Chem Res Toxicol 26:1840–1861
20. Como F et al (2017) Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera)
through a k-nearest neighbor model. Chemosphere 166:438–444