3-((1R)-2-chloro-1-hydroxyethyl)phenol

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR estimation. Model software freely available. Adequate for assessment.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR

Title:

Estimation Program Interface (EPI) Suite (KOWWIN version 1.68)

Author:

Environmental Protection Agency (US)

Year:

2014

Bibliographic source:

US EPA. 2014. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:

KOWWIN:Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.

GLP compliance:

no

Type of method:

other: QSAR calculation

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

3-[(1R)-2-chloro-1-hydroxyethyl]phenol

EC Number:

618-855-9

Cas Number:

925430-39-3

Molecular formula:

C8 H9 Cl O2

IUPAC Name:

3-[(1R)-2-chloro-1-hydroxyethyl]phenol

Details on test material:

- Name of test material (as cited in study report): -
- Smiles notation: c1(C(O)CCL)cc(O)ccc1

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

1.267

Temp.:

25 °C

Remarks on result:

other: QMRF and QPRF document included

Any other information on results incl. tables

SMILES : c1(C(O)CCL)cc(O)ccc1

CHEM  :

MOL FOR: C8 H9 CL1 O2

MOL WT : 172.61

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH2- [aliphatic carbon]	0.4911	0.4911
Frag	1	-CH   [aliphatic carbon]	0.3614	0.3614
Frag	1	-OH  [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	1	-CL [chlorine, aliphatic attach]	0.3102	0.3102
Frag	6	Aromatic Carbon	0.2940	1.7640
Factor	1	-OH [hydroxy, aromatic attach]	-0.4802	-0.4802
Const		Equation Constant	0.2290
Log Kow  =  1.2669

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68
Model:	KOWWIN v1.68
Substance:
CAS:	925430-39-3
SMILES:	c1(C(O)CCL)cc(O)ccc1
Molecular Weight:	172,61

 

Molecular weight	Minimum	Maximum	Average
Training set	18,02	719,92	199,98
Validation set	27,03	991,15	258,98
Assessment of molecular weight	Molecular weight within range of training and validation set.

Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency                                                      

The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).                                               

Max = maximum number of the fragment or correction factor that occurs in any individual compound                                                    

Number = the number of individual compounds having the fragment or correction factor in the dataset                                                  

The training dataset includes a total of 2447 compounds.                                                     

The validation dataset includes a total of 10946 compounds.

Part 1: Fragments
Fragment	Descriptor	Coef	Training Set			Validation Set		No. of instances of each fragment for the current substance
			Max	Number		Max	Number	.
-CH2-	[aliphatic carbon]	0,4911	18	1083		28	7051	1
-CH	[aliphatic carbon]	0,3614	16	460		23	3864	1
-OH	[hydroxy, aliphatic attach]	-1,4086	6	187		9	1525	1
-CL	[chlorine, aliphatic attach]	0,3102	6	100		12	356	1
Aromatic Carbon		0,294	24	1790		30	8792	6
-OH	[hydroxy, aromatic attach]	-0,4802	3	193		4	611	1
Part 2: Correction Factors
Correction Factor Descriptor		Coef	Training Set		Validation Set			No. of instances of each correction factor for the current substance
			Max	Number	Max		Number	.