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Toxtree
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Toxtree - Toxic Hazard Estimation by decision tree approach
Toxtree - Toxic Hazard Estimation by decision tree approach

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Toxtree helping safe by design

E. Canellas, P. Vera, and C. Nerín, “Migration assessment and the ‘Threshold of Toxicological Concern’ applied to the safe-design of an acrylic adhesive for food contact laminates,” Food Addit. Contam. Part A, p. 19440049.2017.1308017, Mar. 2017. http://www.tandfonline.com/doi/abs/10.1080/19440049.2017.1308017

"The software Toxtree (IdeaconsultLtd 2011) was used for the Cramer class
assignation. This software assigned the Cramer classes according the decision tree developed with the Cramer rules (Cramer, Ford and Hall 1978). These compounds were classified in Cramer class II and III (legend of figure 3) with a self-derived SMLs of 0.54 mg/kg and 0.09 mg/kg respectively. As it can be seen in figure 3, the migration values obtained for the surfactant polymer were higher than the self-derived SML. As a result, it was decided to remove this surfactant from the formulation. This fact, highlights the importance of the safe-design adhesive strategy followed since if the migration through the different materials in the laminates had not be studied, the surfactant would not have been replaced."

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Toxtree was recently cited by the following publications:

[1] J. Ezendam, H. M. Braakhuis, and R. J. Vandebriel, “State of the art in non-animal approaches for skin sensitization testing: from individual test methods towards testing strategies,” Arch. Toxicol., Sep. 2016. http://link.springer.com/article/10.1007/s00204-016-1842-4

[2] J. F. Carriger, T. M. Martin, and M. G. Barron, “A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors,” Aquat. Toxicol., vol. 180, pp. 11–24, Nov. 2016. http://www.sciencedirect.com/science/article/pii/S0166445X16302521

[3] A. Cartus and D. Schrenk, “Current methods in risk assessment of genotoxic chemicals,” Food Chem. Toxicol., Sep. 2016.
http://www.sciencedirect.com/science/article/pii/S0278691516303271

[4] A. Kapuscinska, A. Olejnik, and I. Nowak, “The conjugate of jasmonic acid and tetrapeptide as a novel promising biologically active compound,” New J. Chem., 2016.
http://pubs.rsc.org/en/content/articlelanding/2016/nj/c6nj01785a#!divAbstract

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Toxtree is cited in 7 chapters of a new book
"E. Benfenati, Ed., In Silico Methods for Predicting Drug Toxicity, vol. 1425. New York, NY: Springer New York, 2016."
http://link.springer.com/book/10.1007/978-1-4939-3609-0

List of citations:
https://www.mendeley.com/groups/1471293/toxtree-toxic-hazard-estimation-by-decision-tree-approach/papers/added/0/tag/978-1-4939-3607-6/

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Toxtree used in read-across assessment for fragrances


[1] A. M. Api, et al., “RIFM fragrance ingredient safety assessment, Benzyl propionate, CAS Registry Number 122-63-4,” Food Chem. Toxicol., Dec. 2015.
http://www.sciencedirect.com/science/article/pii/S0278691515301241


[2] A. M. Api, et al, “RIFM FRAGRANCE INGREDIENT SAFETY ASSESSMENT, l-Linalool, CAS Registry Number 126-91-0,” Food Chem. Toxicol., Dec. 2015.
http://www.sciencedirect.com/science/article/pii/S027869151530123X


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Toxtree used for classifying into mechanism / mode of action categories.
skin sensitisation
Dearden, J. C., Hewitt, M., Roberts, D. W., Enoch, S., Rowe, P., Przybylak, K., … Katritzky, A. R. (2015). Mechanism-based QSAR modeling of skin sensitization. Chemical Research in Toxicology, http://pubs.acs.org/doi/abs/10.1021/acs.chemrestox.5b00197 
"Using our in-house expertise,now incorporated into the Toxtree software,together with additional expert knowledge, we classified the chemicals into their mechanistic categories"

aquatic toxicity
Thomas, P. C., Dawick, J., Lampi, M. A., Lemaire, P., Presow, S., van Egmond, R., … Galay Burgos, M. (2015). Application of the activity framework for assessing aquatic ecotoxicology data for organic chemicals. Environmental Science & Technology, http://pubs.acs.org/doi/abs/10.1021/acs.est.5b02873

"The substances selected were divided into four groups, according to the Verhaar and modified Verhaar classifications. Mode of action was established using the Toxtree software. "

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dx.doi.org/10.1016/j.yrtph.2015.06.006

" In case public information is not sufficient for determination of a NOAEL or ADI, the respective threshold of toxicological concern (TTC) (Kroes et al., 2004, Munro et al., 2008 and EFSA, 2012c) may be considered using the TTC decision tree. For most substances, the substance has to be assigned according to its structure into the Cramer Classes I, II, or III (Cramer et al., 1978). This can be done using online web-tools such as ToxTree. "

Greene, N., & Pennie, W. (2015). Computational toxicology, friend or foe? Toxicol. Res. http://dx.doi.org/10.1039/C5TX00055F

"... freely available systems like Toxtree are also being evaluated for its usefulness. Their comparative performances have been extensively reviewed and published but it is clear that no single system performs significantly better than any of the others."

"...Structural alerts for skin sensitization have been implemented in commercial systems such as Derek Nexus and are also implemented in ToxTree"

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http://www.sciencedirect.com/science/article/pii/S0013935115300074

Biodegradability prediction, comparison of several tools, including Toxtree START biodegradation and persistence module 
http://toxtree.sourceforge.net/start.html

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http://www.sciencedirect.com/science/article/pii/S0273230015300106

Reports negative genotoxocity predictions for Raspberry ketone (the primary aroma compound of the fruit of raspberry) by Toxtree Version 2.6.6,  among predictions by other software tools.
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