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EC number: 201-302-7
CAS number: 80-70-6
After exposure to soil, adsorption of
1,1,3,3 -Tetramethylguanidine to solid soil phase (e.g. clay) is not
Article 13 of Regulation (EC) No 1907/2006, it is laid down that
information on intrinsic properties of substances may be generated by
means other than tests, provided that the conditions set out in Annex
XI (of the same Regulation) are met. According
to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used
if (1) the scientific validity of the (Q)SAR model has been
established, (2) the substance falls within the applicability domain
of the (Q)SAR model, (3) the results are adequate for the purpose of
classification and labeling and/or risk assessment and (4) adequate
and reliable documentation of the applied method is provided.
the assessment of the 1,1,3,3-Tetramethylguanidine (CAS 80-70-6)
(Q)SAR results were used for the estimation of the adsorption
potential. The criteria listed in Annex XI of Regulation (EC) No
1907/2006 are considered to be adequately fulfilled and therefore the
endpoint(s) sufficiently covered and suitable for risk assessment.
further experimental studies on the adsorption potential are not
order to assess the adsorption potential of the substance, the Koc
was estimated using QSAR models. According to the MCI method of the
KOCWIN v2.00 module of EPI Suite v4.1 1,1,3,3-Tetramethylguanidine
(CAS 80-70-6) has a Koc of
14.99 L/kg. The MCI module is more reliable than the log Kow
of KOCWIN v2.00, which estimates the Koc based on the n-octanol/water
partition coefficient (measured log Kow:
-0.49 (Lonza Ltd, 2015).
The latter method resulted in a Koc of
3.34 L/kg. These estimates are representative for uncharged molecules.
The substance was not within the applicability domain of the
environmentally relevant conditions, 1,1,3,3-Tetramethylguanidine (CAS
80-70-6) will be present in ionized form (pKa=
12.76, SPARC v4.6, see IUCLID Ch 4.21). Therefore, the adsorption
coefficient was calculated according to Franco & Trapp (2008, 2009,
2010) to correct for the charged molecule at pH 5, 7, and 8. This pH
range is representative for 98% of the European soils. The model is
not yet validated; in addition, the applicability domain is not
clearly defined. Nevertheless, the Koc values
of the Franco & Trapp method give a good indication on the adsorption
potential of a substance depending on the pH conditions of soil. The
method is based on the dissociation constant pKa and
the log Kow for
the uncharged molecule.
resulting Koc at
pH 5-8 is 28 L/kg (log Koc:
on the corrections for the charged molecule according to Franco &
Trapp (2008, 2009, 2010), adsorption to the solid soil phase is not
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