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BioAssay: AID 603950

In-vitro air to lung partition coefficients of the compound, logK(lung) (human/rat)

Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination of the log K(lung) values with log K(blood) values leads to in vitro blood to lung partition coefficients, log P(lung) for 43 VOCs; an more ..
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 Tested Compounds
 Tested Compounds
All(45)
 
 
Unspecified(45)
 
 
 Tested Substances
 Tested Substances
All(45)
 
 
Unspecified(45)
 
 
 Related BioAssays
 Related BioAssays
AID: 603950
Data Source: ChEMBL (753960)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2012-04-30
Modify Date: 2013-05-15

Data Table ( Complete ):           All
Tested Compounds:
Description:
Title: Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.

Abstract: Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination of the log K(lung) values with log K(blood) values leads to in vitro blood to lung partition coefficients, log P(lung) for 43 VOCs; an Abraham solvation equation correlated these values with a very poor R(2)=0.262 but with a very good S.D.=0.190 log units. Values of in vivo log P(lung) for 80 drugs were collected, and were correlated with R(2)=0.647 and S.D.=0.51 log units. When the log P(lung) values for VOCs and drugs were combined, an Abraham solvation equation could correlate the 123 compounds with R(2)=0.676 and S.D.=0.43 log units. Division of the 123 compounds into a training set and a test set, showed that the training equation could predict log P(lung) values with an average error of 0.001 and a standard deviation of 0.44 log units; for drugs in the combined test set the average error was 0.02 and the standard deviation 0.43 log units.
(PMID: 17544548)
Comment
Putative Target:

ChEMBL Target ID: 22226
Target Type: UNCHECKED
Pref Name: Unchecked
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment
ChEMBL Assay Type: ADMET

ChEMBL Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1logK(lung) activity commentlogK(lung) activity commentString
2logK(lung) standard flaglogK(lung) standard flagInteger
3logK(lung) qualifierlogK(lung) qualifierString
4logK(lung) published valuelogK(lung) published valueFloat
5logK(lung) standard valuelogK(lung) standard valueFloat

Data Table (Concise)
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