Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 224-339-0 | CAS number: 4316-74-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Prediction of log Pow is based on KowWin v.168, using EPI Suite.
- Principles of method if other than guideline:
- Prediction of log Pow is based on KowWin v.168, using EPI Suite.
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Calculation is based on the structure of sodium N-methyltaurinate
- Name of test material (as cited in study report): Ethanesulfonic acid, 2- (methylamino)-, monosodium salt - Type:
- log Pow
- Partition coefficient:
- -5.043
- Remarks on result:
- other: Calculation by Log Kow 1.68 (EPISuite)
- Details on results:
- The given log Pow (Kow) of -5.04, is calculated using KowWin, Epi Suite.
- Conclusions:
- The log Pow (Kow) can be considered to be approx. -5.04
- Executive summary:
The given log Pow is calculated by using KowWin. Using e. g. models given by ChemProp did not provide any results. Based on the high water solubility, the calculated log Pow of -5.04 might provide a reasonable prediction. Therefore, we consider this value as reliable approximation of the log Pow for sodium N-methyltaurinate, since experimental data has not been observed.
Reference
| Type | Num | LogKow fragment description | Coeff | Value |
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 |
| Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822 |
| Frag | 1 | -NH- [aliphatic attach] | -1.4962 | -1.4962 |
| Frag | 1 | -SO2-O [sulfonate, aliph att] | -0.7250 | -0.7250 |
| Factor | 1 | S-O-{Na,K,Li}[coef*(1 +0.3*(NUM-1))] | -4.5800 | -4.5800 |
| Const | Equation Constant | 0.2290 | ||
| LogKow | -5.0427 |
Description of key information
The estimated log Pow by calculation varies between -5.04 and -1.29.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -5.04
Additional information
The estimated values for log Pow by calculation based on KOWWIN/EPI Suite and XLogP/OpenTox are -5.04 and -1.29, respectively. Using ChemProp to predict the log Pow did not provide any results. Based on the high water solubility, both predicted values could provide a reliable approximation of the log Pow. Nevertheless, the KOWWIN model is very common in use and provides more detailed results than the XLogP model. Therefore, we adopt the prediction for the log Pow of -5.04.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
