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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 306-227-4 | CAS number: 96690-34-5
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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 0.686
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- 2-methylpropyl dihydrogen phosphate
- Type:
- log Pow
- Partition coefficient:
- 0.686
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- butan-2-yl dihydrogen phosphate
- Type:
- log Pow
- Partition coefficient:
- 2.142
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- bis(2-methylpropyl) hydrogen phosphate
- Type:
- log Pow
- Partition coefficient:
- 2.142
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- dibutan-2-yl hydrogen phosphate
- Type:
- log Pow
- Partition coefficient:
- 2.142
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- butan-2-yl 2-methylpropyl hydrogen phosphate
- Type:
- log Pow
- Partition coefficient:
- 4.652
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- 2-methylundecan-2-amine
- Type:
- log Pow
- Partition coefficient:
- 5.144
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- 2-methyldodecan-2-amine
- Type:
- log Pow
- Partition coefficient:
- 5.635
- Remarks on result:
- other: QSAR estimation, no temperature nor pH
- Remarks:
- 2-methyltridecan-2-amine
- Details on results:
- log Pow: > 0.6860 < 5.6347
Reference
1) 2-methylpropyl dihydrogen phosphate
MOL FOR: C4 H11 O4 P1
MOL WT : 154.10
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
1 |
-CH2- [aliphatic carbon] |
0.4911 |
0.4911 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
-O-P [aliphatic attach] |
-0.0162 |
-0.0162
|
Frag |
1 |
O=P |
-2.4239 |
-2.4239 |
Frag |
2 |
-OH [phosphorus attach] |
0.4750 |
0.9500 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 0.6860
2) butan-2-yl dihydrogenphosphate
MOL FOR: C4 H11 O4 P1
MOL WT : 154.10
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
1 |
-CH2- [aliphatic carbon] |
0.4911 |
0.4911 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
-O-P [aliphatic attach] |
-0.0162 |
-0.0162
|
Frag |
1 |
O=P |
-2.4239 |
-2.4239 |
Frag |
2 |
-OH [phosphorus attach] |
0.4750 |
0.9500 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 0.6860
3) bis(2-methylpropyl) hydrogen phosphate
MOL FOR: C8 H19 O4 P1
MOL WT : 210.21
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892
|
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
-O-P [aliphatic attach] |
-0.0162 |
-0.0324
|
Frag |
1 |
O=P |
-2.4239 |
-2.4239 |
Frag |
1 |
-OH [phosphorus attach] |
0.4750 |
0.4750 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 2.1419
4) dibutan-2-yl hydrogen phosphate
MOL FOR: C8 H19 O4 P1
MOL WT : 210.21
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892
|
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
-O-P [aliphatic attach] |
-0.0162 |
-0.0324
|
Frag |
1 |
O=P |
-2.4239 |
-2.4239 |
Frag |
1 |
-OH [phosphorus attach] |
0.4750 |
0.4750 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 2.1419
5) butan-2-yl 2-methylpropyl hydrogen phosphate
MOL FOR: C8 H19 O4 P1
MOL WT : 210.21
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
-O-P [aliphatic attach] |
-0.0162 |
-0.0324 |
Frag |
1 |
O=P |
-2.4239 |
-2.4239 |
Frag |
1 |
-OH [phosphorus attach] |
0.4750 |
0.4750 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 2.1419
6) 2-methylundecan-2-amine
MOL FOR: C12 H27 N1
MOL WT : 185.36
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
8 |
-CH2 [aliphatic carbon] |
0.4911 |
3.9288 |
Frag |
1 |
-NH2 [aliphatic attach] |
-1.4148 |
-1.4148 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 4.6525
7) 2-methyldodecan-2-amine
MOL FOR: C13 H29 N1
MOL WT : 199.38
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
9 |
-CH2 [aliphatic carbon] |
0.4911 |
4.4199 |
Frag |
1 |
-NH2 [aliphatic attach] |
-1.4148 |
-1.4148 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 5.1436
8) 2-methyltridecan-2-amine
MOL FOR: C14 H31 N1
MOL WT : 213.41
TYPE |
NUM |
LOGKOW FRAGMNET DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
10 |
-CH2 [aliphatic carbon] |
0.4911 |
4.9110 |
Frag |
1 |
-NH2 [aliphatic attach] |
-1.4148 |
-1.4148 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation constant |
|
0.2290 |
Log Kow = 5.6347
Description of key information
log Pow >= 0.69 - =< 5.6 (QSAR, KOWWIN)
Key value for chemical safety assessment
Additional information
The partition coefficient of this UVCB substance was calculated based on the parent substances of its main constituents, because the UVCB substance is an ionic subsance which dissociates in the water into ionic pairs.
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.
