1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol
EC number: 412-300-2 | CAS number: 139504-68-0 AMBER CORE
Currently viewing: S-01 | Summary001 Weight of evidence | Experimental result002 Weight of evidence | (Q)SAR003 Weight of evidence | (Q)SAR004 Weight of evidence | (Q)SAR
Partition coefficient Log Kow = 3.81 (+/-0.18) (estimated)
Potential for bioaccumulation. Relevant for classification in aquatic chronic toxicity category according to DSD, but not to CLP.
Log Kow (Log Pow):
at the temperature of:
An experimental study was provided, that was could not be validated due to lack of information.
The partition coefficient of Amber Core was therefore estimated using QSAR calculation. Three models, using different methodologies, were run, one was considered as valid, the two others not assignable. A total of 10 consistent results was obtained, within the range 2.73-4.05, which is close to the thresholds of 3 or 4, with regard to classification criteria (long-term aquatic toxicity), according to Directive 67/548/EEC (DSD) and Regulation (EC) No.1272/2008 (CLP). The arithmetical mean value of these 10 results is 3.70 +/-0.38. However, if we discard the extreme lower value, the standard deviation lowers to +/-0.18, so the corresponding mean of 3.81 will be retained as key value. It should also be noted that both of these means are consistent with the value of the valid QSAR (4.05 +/-0.48).
The limit value obtained in the experimental study (> 3.20) is consistent with the above QSAR estimation.
It should be noted that despite Amber Core is considered as surface-active in standard test conditions, this property was not confirmed during the shake-flask test. Moreover, the structure of the substance does not show any amphiphilic character. Therefore the use of QSARs was considered as acceptable.