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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

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:
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:
not specified
Type of method:
other: QSAR calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
3-chloropropyne
EC Number:
210-856-9
EC Name:
3-chloropropyne
Cas Number:
624-65-7
Molecular formula:
C3H3Cl
IUPAC Name:
3-chloroprop-1-yne
Details on test material:
- Name of test material (as cited in study report): 1-Propyne, 3-chloro-
- Smiles notation: C(#C)CCL

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.3
Temp.:
25 °C
Remarks on result:
other: QMRF and QPRF document included

Any other information on results incl. tables

Log Kow (version 1.68 estimate): 1.30

SMILES: C(#C)CCL

CHEM: 1-Propyne, 3-chloro-

MOL FOR: C3 H3 CL1

MOL WT: 74.51

 

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

 Frag 

 1 

 -CH2-  [aliphatic carbon]               

0.4911

0.4911

 Frag 

 2 

 #C     [acetylenic carbon]              

0.1334

0.2668

 Frag 

 1 

 -CL    [chlorine, aliphatic attach]     

0.3102

0.3102

 Const

    

 Equation Constant                        

0.2290

                                                        Log Kow  =  1.2971

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68

Model:

KOWWIN v1.68

Substance:

1-Propyne, 3-chloro-

CAS:

624-65-7

SMILES:

C(#C)CCL

Molecular Weight:

74,51

 

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

#C

[acetylenic carbon]

0,1334

2

17

6

126

2

-CL

[chlorine, olefinic attach]

0,4923

6

14

4

88

1

Part 2: Correction Factors

Correction Factor Descriptor

Coef

Training Set

Validation Set

No. of instances of each fragment for the current substance

 

Max

Number

Max

Number