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Administrative data

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

Data source

Reference
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
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

Test material

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
-7.81
Remarks on result:
other: QSAR for constituent 1, no information on temperature and pH available
Type:
log Pow
Partition coefficient:
-1.08
Remarks on result:
other: QSAR result for constituent 2, no information of temperature and pH available

Any other information on results incl. tables

Constituent 2

Type

Num

Logkow fragment description

Coeff

Value

Frag

2

-CH [aliphatic carbon]

0.3614

0.7228

Frag

2

-OH [hydroxy, aliphatic attach]

-1.4086

-1.4086

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505

-1.9010

Factor

1

Multi-alcohol correction

0.4064

0.4064

Factor

1

HO-C-C(-OH)-C(=O)-  structure correction

1.2000

1.2000

Factor

2

C(=O)-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]

-3.5500

-5.3250

Factor

2

MOOC-C-C-COOM {M=metal} correction      

3.2000**

6.4000

Const

 

Equation Constant                        

 

0.2290

 Constituent 1

Type

Num

Logkow fragment description

Coeff

Value

Frag

2

-CH [aliphatic carbon]

0.3614

0.7228

Frag

1

-OH [hydroxy, aliphatic attach]

-1.4086

-2.8172

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505

-1.9010

Frag

3

-O-P [aliphatic attach]

-0.0162

-0.0486

Frag

1

O=P

-2.4239

-2.4239

Factor

2

C(=O)-O-{Na, K, Li} [coef*(1+0.5*(NUM-1))]

-3.5500

-5.3250

Factor

2

Misc-O-{Na, K, Li} [coef*(1+0.5*(NUM-1))]

-2.7000**

-4.0500

Factor

2

MOOC-C-C-COOM {M=metal} correction

3.2000**

6.4000

Const

 

Equation Constant                        

 

0.2290

Note: ** means an estimated coefficient was used

Applicant's summary and conclusion