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Partition coefficient

Link to relevant study record(s)

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

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:

-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

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

Key value for chemical safety assessment

Log Kow (Log Pow):

-1

at the temperature of:

20 °C

Additional information

 

threshold for all components with organic anions are given, temperature is estimated

For anorganic constituents, no value is given.