Registration Dossier
Registration Dossier
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EC number: 424-090-1 | CAS number: 10097-02-6 DMBA
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Guideline:
- other: REACH Guidance: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
- Specific details on test material used for the study:
- CCC(CO)(CO)C(=O)O
- Type:
- log Koc
- Value:
- ca. 1
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The substance falls within the applicability domain (2,2-bis(hydroxymethyl)butanoic acid is organic monoconstituent substance with molecular weight of 148.16) and therefore the predicted value (Koc: 10.0 L/kg, Log Koc: 1.0) can be considered as reliable taking into account the statistical information for theMCI (Molecular Connectivity Index, first-order) training and validation datasets.
The predicted value was used for Chemical safety assessment (CSA) and is considered as adequate and no additional information is required.
Reference
Model version: KOCWIN v2.00 (MCI method) - EPI Suite v4.11 in QSAR Toolbox 4.5
• Reference to QMRF: A (Q)SAR model for soil adsorption coefficient Koc (Koc - MCI method, EPISUITE v4.11), QRMF
• Predicted value (model result): Estimated Koc: 10.0 L/kg
• Predicted value (comments):
o Koc: 10 L/kg (MCI method)
o Log Koc: 1.000 (MCI method)
Description of key information
According to result from QSAR the substance falls within the applicability domain (2,2-bis(hydroxymethyl)butanoic acid is organic monoconstituent substance with molecular weight of 148.16) and therefore the predicted value (Koc: 10.0 L/kg, Log Koc: 1.0) can be considered as reliable taking into account the statistical information for the MCI (Molecular Connectivity Index, first-order) training and validation datasets.
The predicted value was used for Chemical safety assessment (CSA) and is considered as adequate and no additional information is required.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
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.
