Hydrocarbons, C4, 1,3-butadiene-free, polymd., tetraisobutylene fraction

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C

Key result

Type:

log Koc

Remarks:

Kow method

Value:

8.5

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

5.45

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 8.5 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 8.5 (highest value of the Kow and MCI estimates).

Reference 2

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

SMILES structure: C=C(CC(C)(C)C)C

Key result

Type:

log Koc

Remarks:

Kow method

Value:

3.95

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

2.38

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 3.95 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 3.95 (highest value of the Kow and MCI estimates).

Reference 3

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C

Key result

Type:

log Koc

Remarks:

Kow method

Value:

6.79

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

4.46

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 6.79 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 6.79 (highest value of the Kow and MCI estimates).

Reference 4

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C

Key result

Type:

log Koc

Remarks:

Kow method

Value:

5.22

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

3.48

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 5.22 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been prediced using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.22 (highest value of the Kow and MCI estimates).

Reference 5

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC

Key result

Type:

log Koc

Remarks:

Kow method

Value:

5.34

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

3.61

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 5.34 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.34 (highest value of the Kow and MCI estimates).

Reference 6

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C

Key result

Type:

log Koc

Remarks:

Kow method

Value:

5.22

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

3.48

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 5.22 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 5.22 (highest value of the Kow and MCI estimates).

Reference 7

Endpoint:

adsorption / desorption: screening

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:

Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).

Specific details on test material used for the study:

UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)

Key result

Type:

log Koc

Remarks:

Kow method

Value:

6.79

Remarks on result:

other: Result from QSAR estimation

Key result

Type:

log Koc

Remarks:

MCI method

Value:

4.47

Remarks on result:

other: Result from QSAR estimation

Conclusions:

The predicted log Koc for this substance is 6.79 (highest value of the Kow and MCI estimates).

Executive summary:

The log Koc of this substance has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this substance is 6.79 (highest value of the Kow and MCI estimates).

Description of key information

The adsorption coefficient log Koc of the category was predicted to range from 2.38 - 8.5.

Additional information

The log Koc of representative constituents of this category has been predicted using the EPISUITE v4.11 KOCWIN (2017) program, which uses methodology described by Sahljic et al., (1995) and Meylan et al. (1995). The predicted log Koc for this category is 2.38 - 8.5.