A quantitative structure–activity relationship (QSAR) study of dermal absorption using theoretical molecular descriptorsFootnote^§

§Presented at the 12th International Workshop on Quantitative Structure--Activity Relationships in Environmental Toxicology (QSAR2006), 8--12 May 2006, Lyon, France.

References

• Riviere , JE and Brooks , JD . 2005 . Toxicol. Appl. Pharmacol. , 208 : 99
   PubMed Web of Science ®Google Scholar
• Flynn , GL . 1990 . Principles of Route-to-Route Extrapolation for Risk Assessment , Edited by: Gerrity , TR and Henry , CJ . 93 – 127 . New York : Elsevier .
   Google Scholar
• Potts , RO and Guy , RH . 1992 . Pharm. Res. , 9 : 663
   PubMed Web of Science ®Google Scholar
• El Tayar , N , Tsai , RS , Testa , B , Carrupt , PA , Hansch , C and Leo , A . 1991 . J. Pharm. Sci. , 80 : 744
   PubMed Web of Science ®Google Scholar
• Lien , EJ and Gao , H . 1995 . Pharm. Res. , 4 : 583
   Google Scholar
• Barratt , MD . 1995 . Toxicol. in Vitro , 9 : 27
   PubMed Web of Science ®Google Scholar
• Abraham , MH , Chadha , HS and Mitchell , RC . 1995 . J. Pharm. Pharmacol. , 47 : 8
   Web of Science ®Google Scholar
• Magee , PS . 1998 . Comparative QSAR , Edited by: Devillers , J . 137 – 168 . London : Taylor & Francis .
   Google Scholar
• Potts , RO and Guy , RH . 1995 . Pharm. Res. , 12 : 1628
   PubMed Web of Science ®Google Scholar
• Moss , GP , Dearden , JC , Patel , H and Cronin , MTD . 2002 . Toxicol. in Vitro , 16 : 299
   PubMed Web of Science ®Google Scholar
• Pugh , WJ , Roberts , MS and Hadgraft , J . 1996 . Int. J. Pharmaceutics , 138 : 149
   Web of Science ®Google Scholar
• Patel , H , ten Berge , W and Cronin , MTD . 2002 . Chemosphere , 48 : 603
   PubMed Web of Science ®Google Scholar
• Wilschut , A , ten Berge , W , Robinson , PJ and McKone , TE . 1995 . Chemosphere , 30 : 1275
   PubMed Web of Science ®Google Scholar
• Kirchner , LA , Moody , RP , Doyle , E , Bose , R , Jeffrey , J and Chu , I . 1997 . ATLA , 25 : 359
   Google Scholar
• Leo , A and Weininger , D . 1984 . CLOGP Version 3.2 User Reference Manual , Claremont, , CA : Medicinal Chemistry Project, Pomona College .
   Google Scholar
• Basak , SC , Harriss , DK and Magnuson , VR . 1988 . POLLY v2.3 , Duluth : University of Minnesota .
   Google Scholar
• Filip , PA , Balaban , TS and Balaban , AT . 1987 . J. Math. Chem. , 1 : 61
   Web of Science ®Google Scholar
• Molconn-Z Version 3.5 . 2000 . Hall Associates Consulting Quincy, MA
   Google Scholar
• Kier , LB and Hall , LH . 1986 . Molecular Connectivity in Structure–Activity Analysis , Letchworth : Research Studies Press .
   Google Scholar
• Randic , M . 1975 . J. Am. Chem. Soc. , 97 : 6609
   Web of Science ®Google Scholar
• Kier , LB and Hall , LH . 1999 . Molecular Structure Description: The Electrotopological State , San Diego, CA : Academic Press .
   Google Scholar
• Bonchev , D . 1983 . Information Theoretic Indices for Characterization of Chemical Structures , Letchworth : Research Studies Press .
   Google Scholar
• Roy , AB , Basak , SC , Harriss , DK and Magnuson , VR . 1983 . Mathematical Modelling Science and Technology , Edited by: Avula , XJR , Kalman , RE , Liapis , AI and Rodin , EY . 745 – 750 . New York : Pergamon Press .
   Google Scholar
• Kier , LB and Hall , LH . 1999 . Topological Indices and Related Descriptors in QSAR and QSPR , Edited by: Devillers , J and Balaban , AT . 455 – 489 . Amsterdam : Gordon and Breach Science .
   Google Scholar
• Frisch , MJ , Trucks , GW , Schlegel , HB , Scuseria , GE , Robb , MA , Cheeseman , JR , Montgomery , JA , Vreven , T , Kudin , KN , Burant , JC , Millam , JM , Iyengar , SS , Tomasi , J , Barone , V , Mennucci , B , Cossi , M , Scalmani , G , Rega , N , Petersson , GA , Nakatsuji , M , Hada , M , Ehara , M , Toyota , K , Fukuda , J , Hasegawa , J , Ishida , M , Nakajima , T , Honda , Y , Kitao , O , Nakai , H , Klene , M , Li , X , Knox , JE , Hratchian , HP , Cross , JB , Adamo , C , Jaramillo , J , Gomperts , R , Stratmann , RE , Yazyev , O , Austin , AJ , Cammi , R , Pomelli , C , Ochterski , J , Ayala , PY , Zakrzewski , VG , Dapprich , S , Daniels , AD , Strain , MC , Farkas , O , Malick , DK , Rabuck , AD , Raghavachari , K , Foresman , JB , Ortiz , JV , Cui , Q , Baboul , AG , Clifford , S , Cioslowski , J , Stefanov , BB , Liu , G , Liashenko , A , Piskorz , P , Komaromi , I , Martin , RL , Fox , DJ , Keith , T , Al-Laham , MA , Peng , CY , Nanayakkara , A , Challacombe , M , Gill , PMW , Johnson , B , Chen , W , Wong , MW , Gonzalez , C and Pople , JA . 2004 . Gausssian 03W version 6.0, revision C.02 ,
   Google Scholar
• Basak , SC and Mills , D . 2001 . SAR QSAR Environ. Res. , 12 : 481
   PubMed Web of Science ®Google Scholar
• SAS/STAT User Guide . 1988 . Release 6.03 Edn , Cary, NC : SAS Institute, Inc .
   Google Scholar
• Basak , SC , Gute , BD and Grunwald , GD . 1998 . Quantitative Structure–Activity Relationships in Environmental Sciences VII , Edited by: Chen , F and Schuurmann , G . 245 – 261 . Pensacola, FL : SETAC Press .
   Google Scholar
• Basak , SC and Mills , D . 2001 . MATCH (Commun. Math. Comput. Chem.) , 44 : 15
   Google Scholar
• Basak , SC and Mills , D . 2005 . ARKIVOC , x : 308
   Google Scholar
• Basak , SC and Mills , D . 2001 . J. Chem. Inf. Comput. Sci. , 41 : 692
   PubMedGoogle Scholar
• Basak , SC , Gute , BD and Grunwald , GD . 1999 . SAR QSAR Environ. Res. , 10 : 117
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D , Gute , BD and Hawkins , DM . 2003 . Quantitative Structure–Activity Relationship (QSAR) Models of Mutagens and Carcinogens , Edited by: Benigni , R . 207 – 234 . Boca Raton, FL : CRC Press .
   Google Scholar
• Basak , SC , Balasubramanian , K , Gute , BD , Mills , D , Gorczynska , A and Roszak , S . 2003 . J. Chem. Inf. Comput. Sci. , 43 : 1103
   PubMedGoogle Scholar
• Basak , SC , Mills , D and Gute , BD . 2006 . Biological Concepts and Techniques in Toxicology: An Integrated Approach , Edited by: Riviere , JE . 61 – 82 . New York : Taylor & Francis .
   Google Scholar
• Gute , BD and Basak , SC . 1997 . SAR QSAR Environ. Res. , 7 : 117
   PubMedGoogle Scholar
• Basak , SC , Mills , D , Mumtaz , MM and Balasubramanian , K . 2003 . Indian J. Chem. , 42A : 1385
   Google Scholar
• Basak , SC , Mills , D and Gute , BD . Advances in Quantum Chemistry , Edited by: Klein , DJ and Brandas , E . Elsevier . (In press)
   Google Scholar
• Basak , SC , Mills , D , El-Masri , HA , Mumtaz , MM and Hawkins , DM . 2004 . Environ. Toxicol. Pharmacol. , 16 : 45
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D , Hawkins , DM and El-Masri , H . 2003 . Risk Analysis , 23 : 1173
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D , Hawkins , DM and El-Masri , HA . 2002 . SAR QSAR Environ. Res. , 13 : 649
   PubMed Web of Science ®Google Scholar
• Basak , SC , Mills , D and Gute , BD . 2006 . SAR QSAR Environ. Res. , 17 : 515
   PubMed Web of Science ®Google Scholar
• Hoerl , AE and Kennard , RW . 1970 . Technometrics , 12 : 55
   Web of Science ®Google Scholar
• Massy , WF . 1965 . J. Am. Statist. Assoc. , 60 : 234
   Web of Science ®Google Scholar
• Wold , H . 1975 . Perspectives in Probability and Statistics, Papers in Honor of M. S. Bartlett , Edited by: Gani , J . London : Academic Press .
   Google Scholar
• Frank , IE and Friedman , JH . 1993 . Technometrics , 35 : 109
   Web of Science ®Google Scholar
• Thisted , RA . 1988 . Elements of Statistical Computing: Numerical Computation , New York : Chapman and Hall .
   Google Scholar
• Hawkins , DM , Basak , SC and Mills , D . 2003 . J. Chem. Inf. Comput. Sci. , 43 : 579
   PubMedGoogle Scholar
• Kamlet , MJ , Abboud , J-LM , Abraham , MH and Taft , RW . 1983 . J. Organic Chem. , 48 : 2877
   Web of Science ®Google Scholar
• Gute , BD , Grunwald , GD and Basak , SC . 1999 . SAR QSAR Environ. Res. , 10 : 1
   PubMed Web of Science ®Google Scholar
• Dearden , JC , Cronin , MTD , Patel , H and Raevsky , OA . 2000 . J. Pharm. Pharmacol. , 52 ( Suppl. ) : 221
   Google Scholar