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Items: 1 to 20 of 121

1.

QSPR models for predicting log P(liver) values for volatile organic compounds combining statistical methods and domain knowledge.

Palomba D, Martínez MJ, Ponzoni I, Díaz MF, Vazquez GE, Soto AJ.

Molecules. 2012 Dec 17;17(12):14937-53. doi: 10.3390/molecules171214937.

2.

QSPR analysis of air-to-blood distribution of volatile organic compounds.

Luan F, Liu HT, Ma WP, Fan BT.

Ecotoxicol Environ Saf. 2008 Nov;71(3):731-9. Epub 2007 Dec 11.

PMID:
18067958
3.

An integrated QSPR-PBPK modelling approach for in vitro-in vivo extrapolation of pharmacokinetics in rats.

Kamgang E, Peyret T, Krishnan K.

SAR QSAR Environ Res. 2008;19(7-8):669-80. doi: 10.1080/10629360802547313.

PMID:
19061083
4.

Statistical external validation and consensus modeling: a QSPR case study for Koc prediction.

Gramatica P, Giani E, Papa E.

J Mol Graph Model. 2007 Mar;25(6):755-66. Epub 2006 Aug 4.

PMID:
16890002
5.

Prediction of air to liver partition coefficient for volatile organic compounds using QSAR approaches.

Dashtbozorgi Z, Golmohammadi H.

Eur J Med Chem. 2010 Jun;45(6):2182-90. doi: 10.1016/j.ejmech.2010.01.056. Epub 2010 Jan 29.

PMID:
20153567
6.

QSPR prediction of aqueous solubility of drug-like organic compounds.

Ghasemi J, Saaidpour S.

Chem Pharm Bull (Tokyo). 2007 Apr;55(4):669-74.

7.

Predicting blood:air partition coefficients using basic physicochemical properties.

Buist HE, Wit-Bos Ld, Bouwman T, Vaes WH.

Regul Toxicol Pharmacol. 2012 Feb;62(1):23-8. doi: 10.1016/j.yrtph.2011.11.019. Epub 2011 Dec 9.

PMID:
22178169
8.
9.

Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals.

Papa E, Gramatica P.

SAR QSAR Environ Res. 2008;19(7-8):655-68. doi: 10.1080/10629360802550697.

PMID:
19061082
10.
11.
12.

An integrated QSAR-PBPK modelling approach for predicting the inhalation toxicokinetics of mixtures of volatile organic chemicals in the rat.

Price K, Krishnan K.

SAR QSAR Environ Res. 2011 Mar;22(1-2):107-28. doi: 10.1080/1062936X.2010.548350.

PMID:
21391144
13.

Prediction of chemical carcinogenicity by machine learning approaches.

Tan NX, Rao HB, Li ZR, Li XY.

SAR QSAR Environ Res. 2009;20(1-2):27-75. doi: 10.1080/10629360902724085.

PMID:
19343583
14.

QSPR treatment of rat blood:air, saline:air and olive oil:air partition coefficients using theoretical molecular descriptors.

Katritzky AR, Kuanar M, Fara DC, Karelson M, Acree WE Jr.

Bioorg Med Chem. 2004 Sep 1;12(17):4735-48.

PMID:
15294307
15.

Prediction of aqueous solubility of organic compounds using a quantitative structure-property relationship.

Chen XQ, Cho SJ, Li Y, Venkatesh S.

J Pharm Sci. 2002 Aug;91(8):1838-52.

PMID:
12115811
16.

Prediction of human blood: air partition coefficient: a comparison of structure-based and property-based methods.

Basak SC, Mills D, Hawkins DM, El-Masri HA.

Risk Anal. 2003 Dec;23(6):1173-84.

PMID:
14641892
17.

QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses.

Xu J, Wang L, Wang L, Shen X, Xu W.

J Comput Chem. 2011 Nov 30;32(15):3241-52. doi: 10.1002/jcc.21907. Epub 2011 Aug 12.

PMID:
21837634
20.
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