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Partition coefficient

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Reference
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

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.